smiles stringlengths 13 37 | canonsmiles stringlengths 12 39 | isSmilesEqual bool 2 classes | generic_scaffold stringlengths 12 31 | scaffold stringlengths 0 37 | rdkit_WT float64 146 259 | rdkit_MR float64 29.7 65.2 | rdkit_LogP float64 -3.99 5.42 | rdkit_HA float64 0 7 | rdkit_HD float64 0 5 | rdkit_NumAtoms float64 10 35 | rdkit_TPSA float64 0 158 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC(N)CC1(CC=C)CS(=O)(=O)N1 | C=CCC1(CC(C)N)CS(=O)(=O)N1 | false | CCCC1(CC(C)C)CC(C)(C)C1 | O=S1(=O)CCN1 | 204.295 | 52.7339 | -0.0284 | 3 | 2 | 29 | 72.19 |
COC=C(NC(N)=S)N1C=CN=C1 | COC=C(NC(N)=S)n1ccnc1 | false | CCCC(CC(C)C)C1CCCC1 | c1c[nH]cn1 | 198.251 | 53.4301 | 0.1186 | 4 | 2 | 23 | 65.1 |
CN1CCC2(CN)ONS(=O)(=O)C12 | CN1CCC2(CN)ONS(=O)(=O)C12 | true | CCC12CCC(C)C1C(C)(C)CC2 | O=S1(=O)NOC2CCNC21 | 207.255 | 45.9609 | -1.7899 | 5 | 2 | 26 | 84.66 |
CC1CNCC(C)N1C1=NSN=C1 | CC1CNCC(C)N1c1cnsn1 | false | CC1CCCC(C)C1C1CCCC1 | c1nsnc1N1CCNCC1 | 198.295 | 54.1817 | 0.7247 | 5 | 1 | 27 | 41.05 |
NC1=C(C2CN2)S(=O)(=O)C2CC2C1 | NC1=C(C2CN2)S(=O)(=O)C2CC2C1 | true | CC1CC2CC2C(C)(C)C1C1CC1 | O=S1(=O)C(C2CN2)=CCC2CC21 | 200.263 | 48.4359 | -0.6645 | 4 | 2 | 25 | 82.1 |
CC(=O)N1CS(=O)(=O)C(CC#N)N1 | CC(=O)N1CS(=O)(=O)C(CC#N)N1 | true | CCCC1CC(C(C)C)CC1(C)C | O=S1(=O)CNNC1 | 203.223 | 43.4605 | -1.03482 | 5 | 1 | 22 | 90.27 |
CNN(C=NOC)C1=C(Cl)C=CO1 | CNN(C=NOC)c1occc1Cl | false | CCCCC(CC)C1CCCC1C | c1ccoc1 | 203.629 | 50.7577 | 1.4635 | 4 | 1 | 23 | 50 |
CN(C(=O)C#N)C(=S)N(O)CC#C | C#CCN(O)C(=S)N(C)C(=O)C#N | false | CCCC(C)C(C)C(C)C(C)CC | 197.219 | 48.3065 | -0.42232 | 4 | 1 | 20 | 67.57 | |
CC12CS(=O)(=O)NCC1(CC#N)O2 | CC12CS(=O)(=O)NCC1(CC#N)O2 | true | CCCC12CCC(C)(C)CC1(C)C2 | O=S1(=O)CC2OC2CN1 | 202.235 | 44.2405 | -0.63922 | 4 | 1 | 23 | 82.49 |
COC1C(O)CS(=O)(=O)C2CC12O | COC1C(O)CS(=O)(=O)C2CC12O | true | CCC1C(C)CC(C)(C)C2CC12C | O=S1(=O)CCCC2CC21 | 208.235 | 43.9454 | -1.7059 | 5 | 2 | 25 | 83.83 |
NCCOCC1C(NS1(=O)=O)C=C | C=CC1NS(=O)(=O)C1COCCN | false | CCCCCC1C(CC)CC1(C)C | O=S1(=O)CCN1 | 206.267 | 49.7019 | -1.1821 | 4 | 2 | 27 | 81.42 |
ClC1=CC=C2NN3C(CC3=O)C2=C1 | O=C1CC2c3cc(Cl)ccc3NN12 | false | CC1CCC2CC3C(C)CC3C2C1 | O=C1CC2c3ccccc3NN12 | 194.621 | 49.2787 | 1.9539 | 2 | 1 | 20 | 32.34 |
CC1N=C2N(SC=C2N)N=C1C=O | CC1N=C2C(N)=CSN2N=C1C=O | false | CCC1CC2CCC(C)C2CC1C | C1=CC2=NCC=NN2S1 | 196.235 | 52.0964 | 0.1058 | 6 | 1 | 21 | 71.05 |
OS(=O)(=O)C1=CC2CC(C1)N2C=O | O=CN1C2C=C(S(=O)(=O)O)CC1C2 | false | CCC1C2CC1CC(C(C)(C)C)C2 | C1=CC2CC(C1)N2 | 203.219 | 44.3446 | -0.2389 | 3 | 1 | 22 | 74.68 |
CS(=O)(=O)C12OCC3C4C1C2CN34 | CS(=O)(=O)C12OCC3C4C1C2CN34 | true | CC(C)(C)C12CCC3C4CC1C2C34 | C1OC2C3CN4C1C4C32 | 201.247 | 44.7888 | -0.9301 | 4 | 0 | 24 | 46.38 |
NC1CCC(NS(=O)(=O)C=C1)C=C | C=CC1CCC(N)C=CS(=O)(=O)N1 | false | CCC1CCC(C)CCC(C)(C)C1 | O=S1(=O)C=CCCCCN1 | 202.279 | 52.3899 | 0.0952 | 3 | 2 | 27 | 72.19 |
CCC1=C(N)C(=N)N=NC(C)=C1Cl | CCc1c(Cl)c(C)nnc(=N)c1N | false | CCC1C(C)C(C)CCC(C)C1C | N=c1ccccnn1 | 198.657 | 51.4241 | 1.06249 | 4 | 2 | 24 | 75.65 |
CC1=CN=C(S1)C=CC1=CC=CO1 | Cc1cnc(C=Cc2ccco2)s1 | false | CC1CCC(CCC2CCCC2)C1 | C(=Cc1nccs1)c1ccco1 | 191.255 | 54.487 | 3.21492 | 3 | 0 | 22 | 26.03 |
CC(C)C1C(C)NS(=O)(=O)OC1C | CC(C)C1C(C)NS(=O)(=O)OC1C | true | CC(C)C1C(C)CC(C)(C)CC1C | O=S1(=O)NCCCO1 | 207.295 | 50.3925 | 0.9002 | 3 | 1 | 30 | 55.4 |
CC1=CC=CN2CS(=O)(=O)N=C2N1 | CC1=CC=CN2CS(=O)(=O)N=C2N1 | true | CC1CCCC2CC(C)(C)CC2C1 | O=S1(=O)CN2C=CC=CNC2=N1 | 199.235 | 49.0935 | -0.034 | 4 | 1 | 22 | 61.77 |
CC=C1OC(=O)C2C1CNS2(=O)=O | CC=C1OC(=O)C2C1CNS2(=O)=O | true | CCC1CC(C)C2C1CCC2(C)C | C=C1OC(=O)C2C1CNS2(=O)=O | 203.219 | 44.0495 | -0.6352 | 4 | 1 | 22 | 72.47 |
CC=C1CS(=O)(=O)C=NOCC1O | CC=C1CS(=O)(=O)C=NOCC1O | true | CCC1CC(C)(C)CCCCC1C | C=C1CCON=CS(=O)(=O)C1 | 205.235 | 47.9946 | -0.3181 | 5 | 1 | 24 | 75.96 |
CC1C2CC22NN=CC2(C)S1(=O)=O | CC1C2CC23NN=CC3(C)S1(=O)=O | false | CC1C2CC23CCCC3(C)C1(C)C | O=S1(=O)CC2CC23NN=CC31 | 200.263 | 49.2525 | -0.0903 | 4 | 1 | 25 | 58.53 |
COC(=O)C(C)(C(C)N)S(N)(=O)=O | COC(=O)C(C)(C(C)N)S(N)(=O)=O | true | CCC(C)C(C)(C(C)C)C(C)(C)C | 210.255 | 47.1776 | -1.4462 | 5 | 2 | 27 | 112.48 | |
CC1=NNC2(C)C1C(=C)CS2(=O)=O | C=C1CS(=O)(=O)C2(C)NN=C(C)C12 | false | CC1CCC2(C)C1C(C)CC2(C)C | C=C1CS(=O)(=O)C2NN=CC12 | 200.263 | 51.0665 | 0.2825 | 4 | 1 | 25 | 58.53 |
CNC1C2CC3CC(O3)S(=O)(=O)C12 | CNC1C2CC3CC(O3)S(=O)(=O)C21 | false | CCC1C2CC3CC(C3)C(C)(C)C12 | O=S1(=O)C2CC(CC3CC31)O2 | 203.263 | 46.9405 | -0.4937 | 4 | 1 | 26 | 55.4 |
CC(ON=C)C=CC1=NSC(=O)S1 | C=NOC(C)C=Cc1nsc(=O)s1 | false | CCCC(C)CCC1CCC(C)C1 | O=c1scns1 | 216.287 | 55.391 | 1.5987 | 6 | 0 | 21 | 51.55 |
C=C1CN(N=CC#CC=O)C(=S)N1 | C=C1CN(N=CC#CC=O)C(=S)N1 | true | CCCCCCC1CC(C)CC1C | C=C1CNC(=S)N1 | 193.231 | 53.9117 | -0.1217 | 3 | 1 | 20 | 44.7 |
O=C1NC2=C(CO1)C=C1C=CSN21 | O=C1Nc2c(cc3ccsn23)CO1 | false | CC1CCC2CC3CCCC3C2C1 | O=C1Nc2c(cc3ccsn23)CO1 | 194.215 | 49.0817 | 2.0629 | 4 | 1 | 19 | 42.74 |
CON1C2CC(=O)NCC2S1(=O)=O | CON1C2CC(=O)NCC2S1(=O)=O | true | CCC1C2CC(C)CCC2C1(C)C | O=C1CC2NS(=O)(=O)C2CN1 | 206.223 | 42.9705 | -1.5497 | 4 | 1 | 23 | 75.71 |
NCC(CN)C1(CCC1)S(N)(=O)=O | NCC(CN)C1(S(N)(=O)=O)CCC1 | false | CCC(CC)C1(C(C)(C)C)CCC1 | C1CCC1 | 207.299 | 51.288 | -1.2688 | 4 | 3 | 30 | 112.2 |
ON1CC2C(CC1=N)=COS2(=O)=O | N=C1CC2=COS(=O)(=O)C2CN1O | false | CC1CC2CCC(C)(C)C2CC1C | N=C1CC2=COS(=O)(=O)C2CN1 | 204.207 | 42.712 | -0.32893 | 5 | 2 | 21 | 90.69 |
C=C1COC2C(C=NNS2(=O)=O)=C1 | C=C1C=C2C=NNS(=O)(=O)C2OC1 | false | CC1CCC2C(CCCC2(C)C)C1 | C=C1C=C2C=NNS(=O)(=O)C2OC1 | 200.219 | 47.5105 | -0.2559 | 4 | 1 | 21 | 67.76 |
CC=CC1CN1S(=O)(=O)N(O)C=C | C=CN(O)S(=O)(=O)N1CC1C=CC | false | CCCC1CC1C(C)(C)C(C)CC | C1CN1 | 204.251 | 48.0503 | 0.3262 | 3 | 1 | 25 | 60.62 |
NC(=N)C1(O)CN2CC1S(=O)(=O)C2 | N=C(N)C1(O)CN2CC1S(=O)(=O)C2 | false | CC(C)C1(C)CC2CC1C(C)(C)C2 | O=S1(=O)CN2CCC1C2 | 205.239 | 46.0117 | -2.27643 | 5 | 3 | 24 | 107.48 |
CC(ONC(N)=S)C1NC1CCO | CC(ONC(N)=S)C1NC1CCO | true | CCCC1CC1C(C)CCC(C)C | C1CN1 | 205.283 | 52.8826 | -1.1375 | 4 | 4 | 28 | 89.45 |
CN1CC11CC=NN=CS(=O)(=O)C1 | CN1CC12CC=NN=CS(=O)(=O)C2 | false | CC1CC12CCCCCC(C)(C)C2 | O=S1(=O)C=NN=CCC2(CN2)C1 | 201.251 | 50.7488 | -0.4968 | 5 | 0 | 24 | 61.87 |
CCC1C=CCNC1C1=CSC=N1 | CCC1C=CCNC1c1cscn1 | false | CCC1CCCCC1C1CCCC1 | C1=CCC(c2cscn2)NC1 | 194.303 | 55.7787 | 2.3698 | 3 | 1 | 27 | 24.92 |
NC(=O)C(C=C)C1=CNC(S1)=NO | C=CC(C(N)=O)c1c[nH]c(=NO)s1 | false | CCC1CCC(C(CC)C(C)C)C1 | N=c1[nH]ccs1 | 199.235 | 48.1516 | 0.121 | 4 | 3 | 22 | 91.47 |
CC1OC(=O)C2=C(C)S(=O)(=O)NC12 | CC1=C2C(=O)OC(C)C2NS1(=O)=O | false | CC1CC(C)C2C1CC(C)(C)C2C | O=C1OCC2NS(=O)(=O)C=C12 | 203.219 | 44.0975 | -0.4927 | 4 | 1 | 22 | 72.47 |
O=CC1=NC=C(CN2CC=CC2)S1 | O=Cc1ncc(CN2CC=CC2)s1 | false | CCC1CCC(CC2CCCC2)C1 | C1=CCN(Cc2cncs2)C1 | 194.259 | 51.9185 | 1.3274 | 4 | 0 | 23 | 33.2 |
C=COC(=O)C1=CC(=O)CS1(=O)=O | C=COC(=O)C1=CC(=O)CS1(=O)=O | true | CCCC(C)C1CC(C)CC1(C)C | O=C1C=CS(=O)(=O)C1 | 202.187 | 43.1658 | -0.4455 | 5 | 0 | 19 | 77.51 |
NC1CCC2OS(=O)(=O)ON=CC12 | NC1CCC2OS(=O)(=O)ON=CC12 | true | CC1CCC2CC(C)(C)CCCC12 | O=S1(=O)ON=CC2CCCC2O1 | 206.223 | 44.0692 | -0.6303 | 6 | 1 | 23 | 90.98 |
N=C1CC2C(NNC(=S)NC2=O)=C1 | N=C1C=C2NNC(=S)NC(=O)C2C1 | false | CC1CCC2CC(C)CC2C(C)C1 | N=C1C=C2NNC(=S)NC(=O)C2C1 | 196.235 | 50.9288 | -0.58113 | 4 | 4 | 21 | 77.01 |
CC(C(=N)N(C)C=O)C1=CC=NS1 | CC(C(=N)N(C)C=O)c1ccns1 | false | CCC(C)C(C)C(C)C1CCCC1 | c1cnsc1 | 197.263 | 52.0827 | 1.31207 | 4 | 1 | 24 | 57.05 |
CC(C)(CNCC=O)S(=O)(=O)C=O | CC(C)(CNCC=O)S(=O)(=O)C=O | true | CCCCCC(C)(C)C(C)(C)CC | 207.251 | 48.683 | -0.8415 | 5 | 1 | 26 | 80.31 | |
CC(C)C1C(O)CN1C1=NSN=C1 | CC(C)C1C(O)CN1c1cnsn1 | false | CC(C)C1C(C)CC1C1CCCC1 | c1nsnc1N1CCC1 | 199.279 | 51.8878 | 0.7436 | 5 | 1 | 26 | 49.25 |
CC1CS(=O)(=O)C=C2N=CN=CN12 | CC1CS(=O)(=O)C=C2N=CN=CN21 | false | CC1CC(C)(C)CC2CCCCC12 | O=S1(=O)C=C2N=CN=CN2CC1 | 199.235 | 50.1548 | -0.0256 | 5 | 0 | 22 | 62.1 |
NCC1(CN)OCCC2=NSC=C12 | NCC1(CN)OCCc2nscc21 | false | CCC1(CC)CCCC2CCCC21 | c1snc2c1COCC2 | 199.279 | 51.5568 | -0.1715 | 5 | 2 | 26 | 74.16 |
CN1C2C3C=CC(C1S3(=O)=O)C2=C | C=C1C2C=CC3C1N(C)C2S3(=O)=O | false | CC1C2CCC3C1C(C)C2C3(C)C | C=C1C2C=CC3C1NC2S3(=O)=O | 197.259 | 49.8168 | 0.1657 | 3 | 0 | 24 | 37.38 |
CN(C)S(=O)(=O)N1C=C(N)C=C1C | Cc1cc(N)cn1S(=O)(=O)N(C)C | false | CC1CC(C)C(C(C)(C)C(C)C)C1 | c1cc[nH]c1 | 203.267 | 51.5862 | 0.03322 | 4 | 1 | 26 | 68.33 |
N=C(NC1C(=O)NCS1(=O)=O)C#C | C#CC(=N)NC1C(=O)NCS1(=O)=O | false | CCC(C)CC1C(C)CCC1(C)C | O=C1CS(=O)(=O)CN1 | 201.207 | 45.4129 | -1.98533 | 4 | 3 | 20 | 99.12 |
CC(CN)N1OC2=C(SC=C2)C1=N | CC(CN)n1oc2ccsc2c1=N | false | CCC(C)C1CC2CCCC2C1C | N=c1[nH]oc2ccsc12 | 197.263 | 51.7011 | 1.29497 | 5 | 2 | 24 | 67.94 |
NCC=CN1CCCC=CNC1=S | NCC=CN1CCCC=CNC1=S | true | CCCCC1CCCCCCC1C | S=C1NC=CCCCN1 | 197.307 | 59.0081 | 0.9428 | 2 | 2 | 28 | 41.29 |
NS(=O)(=O)N1CC11CCC(=N)NC1 | N=C1CCC2(CN1)CN2S(N)(=O)=O | false | CC1CCC2(CC1)CC2C(C)(C)C | N=C1CCC2(CN1)CN2 | 204.255 | 47.5076 | -1.39503 | 3 | 3 | 25 | 99.05 |
C=CCN=C1SC(=O)NN1CC=C | C=CCN=c1sc(=O)[nH]n1CC=C | false | CCCCC1CC(C)CC1CCC | N=c1[nH][nH]c(=O)s1 | 197.263 | 53.7537 | 0.5106 | 4 | 1 | 24 | 50.15 |
OC1(COCC1C1=CN=CS1)C#N | N#CC1(O)COCC1c1cncs1 | false | CCC1(C)CCCC1C1CCCC1 | c1ncc(C2CCOC2)s1 | 196.231 | 46.2368 | 0.51158 | 5 | 1 | 21 | 66.14 |
OC=C1N=CC2=C1C(=CS2)C1CC1 | OC=C1N=Cc2scc(C3CC3)c21 | false | CCC1CCC2CCC(C3CC3)C12 | C=C1N=Cc2scc(C3CC3)c21 | 191.255 | 54.4938 | 2.9144 | 3 | 1 | 22 | 32.59 |
CC1NC(C=C1)C(=O)N(C)C(N)=S | CC1C=CC(C(=O)N(C)C(N)=S)N1 | false | CC1CCC(C(C)C(C)C(C)C)C1 | C1=CCNC1 | 199.279 | 55.0811 | -0.3951 | 3 | 2 | 26 | 58.36 |
CC1=C(OC2=CSN=C12)C(=N)NO | Cc1c(C(=N)NO)oc2csnc12 | false | CCC(C)C1CC2CCCC2C1C | c1cc2nscc2o1 | 197.219 | 48.3739 | 1.50189 | 5 | 3 | 20 | 82.14 |
CC(O)S(=O)(=O)N1C(O)=CN=C1C | Cc1ncc(O)n1S(=O)(=O)C(C)O | false | CC1CCC(C)C1C(C)(C)C(C)C | c1c[nH]cn1 | 206.223 | 44.6274 | -0.58668 | 6 | 2 | 23 | 92.42 |
O=C1SNC2=C1C(=CC2)N1CCC1 | O=c1s[nH]c2c1C(N1CCC1)=CC2 | false | CC1CCC2CCC(C3CCC3)C12 | O=c1s[nH]c2c1C(N1CCC1)=CC2 | 194.259 | 52.8107 | 1.0391 | 3 | 1 | 23 | 36.1 |
CCC1=NC2=C(NC(=S)NNC2)S1 | CCc1nc2c(s1)NC(=S)NNC2 | false | CCC1CC2CCCC(C)CC2C1 | S=C1NNCc2ncsc2N1 | 214.319 | 57.6881 | 1.0101 | 4 | 3 | 23 | 48.98 |
CC1C2C3C4NC(=S)NC(C14)C23N | CC1C2C3NC(=S)NC2C2(N)C1C32 | false | CC1CC2C3C(C)C4C2C4(C)C3C1 | S=C1NC2C3CC4C2C4C3N1 | 195.291 | 52.9978 | -0.5757 | 2 | 3 | 26 | 50.08 |
NCC(=CC(O)CO)C1=CN=NS1 | NCC(=CC(O)CO)c1cnns1 | false | CCC(C)CC(CC)C1CCCC1 | c1csnn1 | 201.251 | 50.033 | -0.7666 | 6 | 3 | 24 | 92.26 |
COC(=CC#C)C1=NC(NS1)=NC | C#CC=C(OC)c1nc(=NC)[nH]s1 | false | CCCC(CC)C1CCC(CC)C1 | N=c1ncs[nH]1 | 195.247 | 51.7707 | 0.6222 | 4 | 1 | 22 | 50.27 |
CC#CC(=O)C1=C2SN=CN2C=N1 | CC#CC(=O)c1ncn2cnsc12 | false | CCCC(C)C1CCC2CCCC21 | c1ncn2cnsc12 | 191.215 | 48.6445 | 0.9968 | 5 | 0 | 18 | 47.26 |
CC(CCCN)N1SC(O)=CC1=O | CC(CCCN)n1sc(O)cc1=O | false | CCCCC(C)C1CC(C)CC1C | O=c1ccs[nH]1 | 202.279 | 53.2432 | 0.9153 | 5 | 2 | 27 | 68.25 |
CN1C2CC(C2N(O)C=O)S1(=O)=O | CN1C2CC(C2N(O)C=O)S1(=O)=O | true | CCC(C)C1C2CC1C(C)(C)C2C | O=S1(=O)NC2CC1C2 | 206.223 | 42.3533 | -1.3813 | 4 | 1 | 23 | 77.92 |
CN1CCOS(=O)(=O)C(C)(C)C1=N | CN1CCOS(=O)(=O)C(C)(C)C1=N | true | CC1CCCC(C)(C)C(C)(C)C1C | N=C1CS(=O)(=O)OCCN1 | 206.267 | 49.3075 | 0.03407 | 4 | 1 | 27 | 70.46 |
CC1NC2C1OC(=O)C1=C2C=CS1 | CC1NC2c3ccsc3C(=O)OC12 | false | CC1CC2C(C)CC2C2CCCC12 | O=C1OC2CNC2c2ccsc21 | 195.243 | 48.8612 | 1.3199 | 4 | 1 | 22 | 38.33 |
CC(N)C1=NOCCONS1(=O)=O | CC(N)C1=NOCCONS1(=O)=O | true | CC(C)C1CCCCCCC1(C)C | O=S1(=O)C=NOCCON1 | 209.227 | 45.0439 | -1.4717 | 6 | 2 | 24 | 103.01 |
NS(=O)(=O)N1NC2(CC2C1=C)C#C | C#CC12CC1C(=C)N(S(N)(=O)=O)N2 | false | CCC12CC(C(C)(C)C)C(C)C1C2 | C=C1NNC2CC12 | 199.235 | 46.8929 | -1.0843 | 3 | 2 | 22 | 75.43 |
CC12NCC=C1C1=C(C=NS1)C2O | CC12NCC=C1c1sncc1C2O | false | CC1C2CCCC2C2CCCC12C | C1=C2c3sncc3CC2NC1 | 194.259 | 51.4585 | 0.9354 | 4 | 2 | 23 | 45.15 |
CC1ON(CC2NC1C2=O)C(N)=S | CC1ON(C(N)=S)CC2NC1C2=O | false | CC(C)C1CC(C)C2CC(C1)C2C | O=C1C2CNOCC1N2 | 201.251 | 49.7571 | -1.2248 | 4 | 2 | 24 | 67.59 |
CN1C=NC(CC2=C(C)SN=C2)=C1 | Cc1sncc1Cc1cn(C)cn1 | false | CC1CCC(CC2CCCC2C)C1 | c1nc(Cc2cnsc2)c[nH]1 | 193.275 | 52.865 | 1.77582 | 4 | 0 | 24 | 30.71 |
ONS(=O)(=O)C=C1CCC(C1)C#N | N#CC1CCC(=CS(=O)(=O)NO)C1 | false | CCC1CCC(CC(C)(C)CC)C1 | C=C1CCCC1 | 202.235 | 44.879 | 0.50258 | 4 | 2 | 23 | 90.19 |
COC(CO)(CN(C)C(N)=S)C#C | C#CC(CO)(CN(C)C(N)=S)OC | false | CCC(CC)(CC)CC(C)C(C)C | 202.279 | 55.0742 | -0.8275 | 3 | 2 | 27 | 58.72 | |
NC1C(OC2=NSN=C12)C1COC1 | NC1c2nsnc2OC1C1COC1 | false | CC1C2CCCC2CC1C1CCC1 | C1OCC1C1Cc2nsnc2O1 | 199.235 | 45.5624 | -0.0547 | 6 | 1 | 22 | 70.26 |
CC1=CC(N)C2(C1)NS(=O)(=O)C2O | CC1=CC(N)C2(C1)NS(=O)(=O)C2O | true | CC1CC(C)C2(C1)CC(C)(C)C2C | O=S1(=O)CC2(CC=CC2)N1 | 204.251 | 47.1427 | -1.3461 | 4 | 3 | 25 | 92.42 |
ON=C1OC2=C(S1)N1CCC3C1C23 | ON=c1oc2c(s1)N1CCC3C2C31 | false | CCC1CC2C3CCC4C3C4C2C1 | N=c1oc2c(s1)N1CCC3C2C31 | 196.231 | 45.9165 | 0.9367 | 5 | 1 | 21 | 48.97 |
COC1=C(N)NC2=C1CS(=O)(=O)N2 | COc1c(N)[nH]c2c1CS(=O)(=O)N2 | false | CCC1C(C)CC2CC(C)(C)CC21 | O=S1(=O)Cc2cc[nH]c2N1 | 203.223 | 48.0036 | -0.1392 | 4 | 3 | 22 | 97.21 |
CC(O)C(C1CN1)S(=O)(=O)NC=C | C=CNS(=O)(=O)C(C(C)O)C1CN1 | false | CCCC(C)(C)C(C(C)C)C1CC1 | C1CN1 | 206.267 | 49.512 | -1.2295 | 4 | 3 | 27 | 88.34 |
CCCNC1=CC2=NC(=N)ON2S1 | CCCNc1cc2nc(=N)on2s1 | false | CCCCC1CC2CC(C)CC2C1 | N=c1nc2ccsn2o1 | 198.251 | 49.9704 | 1.29017 | 6 | 2 | 23 | 66.32 |
OC1C(C=C)C1S(=O)(=O)CN1CC1 | C=CC1C(O)C1S(=O)(=O)CN1CC1 | false | CCC1C(C)C1C(C)(C)CC1CC1 | O=S(=O)(CN1CC1)C1CC1 | 203.263 | 48.8416 | -0.7804 | 4 | 1 | 26 | 57.38 |
OC1=CN2C(=N1)C(C=O)=CS2(=O)=O | O=CC1=CS(=O)(=O)n2cc(O)nc21 | false | CCC1CC(C)(C)C2CC(C)CC12 | O=S1(=O)C=Cc2nccn21 | 200.175 | 42.2506 | -0.68 | 6 | 1 | 17 | 89.26 |
COS(=O)(=O)C12CC(N1)C(C)C=C2 | COS(=O)(=O)C12C=CC(C)C(C1)N2 | false | CCC(C)(C)C12CCC(C)C(C1)C2 | C1=CC2CC(C1)N2 | 203.263 | 48.5045 | 0.2267 | 4 | 1 | 26 | 55.4 |
CC1=NSC=C1C1C(C#N)N1C=O | Cc1nscc1C1C(C#N)N1C=O | false | CCC1C(CC)C1C1CCCC1C | c1nscc1C1CN1 | 193.231 | 46.896 | 0.8568 | 4 | 0 | 20 | 56.76 |
OC1=CC(=NS1)C1=NN=CCC1=C | C=C1CC=NN=C1c1cc(O)sn1 | false | CC1CCC(C2CCCCC2C)C1 | C=C1CC=NN=C1c1ccsn1 | 193.231 | 52.5648 | 1.5835 | 5 | 1 | 20 | 57.84 |
CC1ON2C(=CC(Cl)=C2C)C1C=O | Cc1c(Cl)cc2n1OC(C)C2C=O | false | CCC1C(C)CC2C(C)C(C)CC12 | c1cc2n(c1)OCC2 | 199.637 | 49.026 | 1.56312 | 3 | 0 | 23 | 31.23 |
ONC(=S)N(O)C1CC(=C)OC=C1 | C=C1CC(N(O)C(=S)NO)C=CO1 | false | CCC(C)C(C)C1CCCC(C)C1 | C=C1CCC=CO1 | 202.235 | 48.9157 | 0.7576 | 4 | 3 | 23 | 64.96 |
CC1CN=C(NC=C)N(O1)C(N)=S | C=CNC1=NCC(C)ON1C(N)=S | false | CCCC1CCC(C)CC1C(C)C | C1=NCCON1 | 200.267 | 54.8061 | -0.0452 | 4 | 2 | 25 | 62.88 |
CC=CC(=CC#C)N(O)C(=S)NO | C#CC=C(C=CC)N(O)C(=S)NO | false | CCCC(CCC)C(C)C(C)CC | 198.247 | 52.8757 | 1.0345 | 3 | 3 | 23 | 55.73 | |
COCC(C)(C)C#CCS(N)(=O)=O | COCC(C)(C)C#CCS(N)(=O)=O | true | CCCC(C)(C)CCCC(C)(C)C | 205.279 | 51.4072 | -0.0491 | 3 | 1 | 28 | 69.39 | |
OC1C2OC3OC1C2C1=CSN=C31 | OC1C2OC3OC1C2c1csnc13 | false | CC1C2CC3CC1C2C1CCCC31 | c1snc2c1C1C3CC1OC2O3 | 197.215 | 43.3488 | 0.3974 | 5 | 1 | 20 | 51.58 |
NC1=C(SC2=C1OC=C2)C#CC=O | Nc1c(C#CC=O)sc2ccoc12 | false | CCCCC1CC2CCCC2C1C | c1cc2sccc2o1 | 191.211 | 51.4454 | 1.6269 | 4 | 1 | 18 | 56.23 |
O=C1SC=C(S1)C1C2OC3CC3C12 | O=c1scc(C2C3OC4CC4C32)s1 | false | CC1CCC(C2C3CC4CC4C32)C1 | O=c1scc(C2C3OC4CC4C32)s1 | 212.295 | 51.465 | 1.6705 | 4 | 0 | 21 | 26.3 |
CC1=NC2=C(S1)C=CC(=N)N=C2C | Cc1nc2c(C)nc(=N)ccc2s1 | false | CC1CCC2CC(C)CC2C(C)C1 | N=c1ccc2scnc2cn1 | 191.259 | 52.7437 | 1.78761 | 4 | 1 | 22 | 49.63 |
OC1=C2NCC(=COC2=NS1)C#C | C#CC1=COc2nsc(O)c2NC1 | false | CCC1CCC2CCC(C)C2CC1 | C1=COc2nscc2NC1 | 194.215 | 49.8125 | 1.1701 | 5 | 2 | 19 | 54.38 |
CC1=CCC(=CC2=NSC=C2)C1=O | CC1=CCC(=Cc2ccsn2)C1=O | false | CC1CCC(CC2CCCC2)C1C | O=C1C=CCC1=Cc1ccsn1 | 191.255 | 53.472 | 2.4456 | 3 | 0 | 22 | 29.96 |
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