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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CNC1=C2C(=O)C3CN3C2=C(N)S1 | CNc1sc(N)c2c1C(=O)C1CN21 | false | CCC1CC(C)C2C3CC3C(C)C12 | O=C1c2cscc2N2CC12 | 195.247 | 53.7426 | 0.7569 | 5 | 2 | 22 | 58.13 |
O=C1C=CC2C3C2C2=CSC=C2C13 | O=C1C=CC2C3c4cscc4C1C23 | false | CC1CCC2C3C4CCCC4C1C23 | O=C1C=CC2C3c4cscc4C1C23 | 188.251 | 50.928 | 2.3138 | 2 | 0 | 21 | 17.07 |
N=C1CC=CC2=C(CNN1)SN=C2 | N=C1CC=Cc2cnsc2CNN1 | false | CC1CCCC2CCCC2CCC1 | N=C1CC=Cc2cnsc2CNN1 | 194.263 | 53.4671 | 1.13147 | 4 | 3 | 23 | 60.8 |
CCC1COCCONS(=O)(=O)C1 | CCC1COCCONS(=O)(=O)C1 | true | CCC1CCCCCCC(C)(C)C1 | O=S1(=O)CCCOCCON1 | 209.267 | 47.4745 | -0.1062 | 4 | 1 | 28 | 64.63 |
CCCC(CN)C1CCS(=O)(=O)N1 | CCCC(CN)C1CCS(=O)(=O)N1 | true | CCCC(CC)C1CCC(C)(C)C1 | O=S1(=O)CCCN1 | 206.311 | 52.7799 | 0.0531 | 3 | 2 | 31 | 72.19 |
CC1(N)C2=CSN=C2CCCC1=C | C=C1CCCc2nscc2C1(C)N | false | CC1CCCC2CCCC2C1(C)C | C=C1CCCc2nscc2C1 | 194.303 | 55.7314 | 2.2095 | 3 | 1 | 27 | 38.91 |
CC1=C2C=C(N)CC=NN=C2SN1 | CC1=C2C=C(N)CC=NN=C2SN1 | true | CC1CCCCC2CCC(C)C2C1 | C1=CC2=CNSC2=NN=CC1 | 194.263 | 56.2411 | 1.1424 | 5 | 2 | 23 | 62.77 |
CC1=C2C3CNN=CN3C2=C(N)S1 | Cc1sc(N)c2c1C1CNN=CN21 | false | CC1CC(C)C2C3CCCCC3C12 | C1=NNCC2c3cscc3N12 | 194.263 | 55.1831 | 1.04632 | 5 | 2 | 23 | 53.65 |
CC1=CC(C)=C(S1)C(CN)N1CC1 | Cc1cc(C)c(C(CN)N2CC2)s1 | false | CCC(C1CC1)C1CC(C)CC1C | c1csc(CN2CC2)c1 | 196.319 | 57.1614 | 1.68034 | 3 | 1 | 29 | 29.03 |
CN(C)CCNC(=O)S(=O)(=O)C#C | C#CS(=O)(=O)C(=O)NCCN(C)C | false | CCC(C)(C)C(C)CCCC(C)C | 204.251 | 49.7055 | -0.7369 | 4 | 1 | 25 | 66.48 | |
CC(C)C1=C(SN=C1)C1(N)CNC1 | CC(C)c1cnsc1C1(N)CNC1 | false | CC(C)C1CCCC1C1(C)CCC1 | c1cc(C2CNC2)sn1 | 197.307 | 54.9381 | 1.0237 | 4 | 2 | 28 | 50.94 |
CNC12CC(N(N)S1(=O)=O)C(C)=C2 | CNC12C=C(C)C(C1)N(N)S2(=O)=O | false | CCC12CC(C)C(C1)C(C)C2(C)C | O=S1(=O)NC2C=CC1C2 | 203.267 | 48.8989 | -0.8602 | 4 | 2 | 26 | 75.43 |
CN(N=C1OC=NC=C1C)C(N)=S | Cc1cncoc1=NN(C)C(N)=S | false | CC(C)C(C)CC1CCCCC1C | N=c1ccnco1 | 198.251 | 51.3514 | -0.02588 | 4 | 1 | 23 | 67.65 |
CCN1NC=CS(=O)(=O)C(C)C1=O | CCN1NC=CS(=O)(=O)C(C)C1=O | true | CCC1CCCC(C)(C)C(C)C1C | O=C1CS(=O)(=O)C=CNN1 | 204.251 | 48.0445 | -0.3724 | 4 | 1 | 25 | 66.48 |
CC1=C2NC(=N)NC(=N)CC2=CS1 | Cc1scc2c1NC(=N)NC(=N)C2 | false | CC1CC(C)CC2C(C)CCC2C1 | N=C1Cc2cscc2NC(=N)N1 | 194.263 | 54.9718 | 1.52616 | 3 | 4 | 23 | 71.76 |
CCC#CC1=CC=C(OC=NN)S1 | CCC#Cc1ccc(OC=NN)s1 | false | CCCCC1CCC(CCCC)C1 | c1ccsc1 | 194.259 | 54.7954 | 1.7904 | 4 | 1 | 23 | 47.61 |
CN=C(CC1=CC=CC(Cl)=C1)NO | CN=C(Cc1cccc(Cl)c1)NO | false | CCC(CC)CC1CCCC(C)C1 | c1ccccc1 | 198.653 | 53.4372 | 1.8896 | 2 | 2 | 24 | 44.62 |
O=CC1C(N1CC#C)C1=NN=NS1 | C#CCN1C(C=O)C1c1nnns1 | false | CCCC1C(CC)C1C1CCCC1 | C1NC1c1nnns1 | 194.219 | 45.836 | -0.5095 | 6 | 0 | 19 | 58.75 |
CC=CN(C=N)S(=O)(=O)OCC=O | CC=CN(C=N)S(=O)(=O)OCC=O | true | CCCCC(C)(C)C(CC)CCC | 206.223 | 46.3725 | -0.11063 | 5 | 1 | 23 | 87.53 | |
CN1CCOCS(=O)(=O)C1C1CC1 | CN1CCOCS(=O)(=O)C1C1CC1 | true | CC1CCCCC(C)(C)C1C1CC1 | O=S1(=O)COCCNC1C1CC1 | 205.279 | 48.8808 | 0.0568 | 4 | 0 | 28 | 46.61 |
CC(N)(C1CO1)C1=CN=NC=C1Cl | CC(N)(c1cnncc1Cl)C1CO1 | false | CC1CCCCC1C(C)(C)C1CC1 | c1cc(CC2CO2)cnn1 | 199.641 | 48.3214 | 0.7027 | 4 | 1 | 23 | 64.33 |
C=CN1CC(ON=C1)C1=NC=CS1 | C=CN1C=NOC(c2nccs2)C1 | false | CCC1CCCC(C2CCCC2)C1 | C1=NOC(c2nccs2)CN1 | 195.247 | 51.335 | 1.6032 | 5 | 0 | 22 | 37.72 |
CC1=NC(CC(NC=C)=NO)=NS1 | C=CNC(Cc1nsc(C)n1)=NO | false | CCCC(CC)CC1CCC(C)C1 | c1ncsn1 | 198.251 | 50.9042 | 0.90982 | 5 | 2 | 23 | 70.4 |
CCC1C(N1C(C)C#C)S(N)(=O)=O | C#CC(C)N1C(CC)C1S(N)(=O)=O | false | CCC(C)C1C(CC)C1C(C)(C)C | C1CN1 | 202.279 | 51.1082 | -0.2831 | 3 | 1 | 27 | 63.17 |
CC(=C)C1N2SN=CC2=NN=C1C | C=C(C)C1C(C)=NN=C2C=NSN21 | false | CC(C)C1C(C)CCC2CCCC21 | C1=NN=C2C=NSN2C1 | 194.263 | 57.068 | 1.6687 | 5 | 0 | 23 | 40.32 |
CC=NNC(=O)S(=O)(=O)CN(C)C | CC=NNC(=O)S(=O)(=O)CN(C)C | true | CCCCC(C)C(C)(C)CC(C)C | 207.255 | 50.1715 | -0.3644 | 5 | 1 | 26 | 78.84 | |
CCN(C)C1=CC(C=CC=C)=NS1 | C=CC=Cc1cc(N(C)CC)sn1 | false | CCCCC1CCC(C(C)CC)C1 | c1cnsc1 | 194.303 | 60.289 | 2.7984 | 3 | 0 | 27 | 16.13 |
CC1=C(C#C)N(C=NC=N)C(=N)S1 | C#Cc1c(C)sc(=N)n1C=NC=N | false | CCCCC1C(C)CC(C)C1CC | N=c1[nH]ccs1 | 192.247 | 53.5094 | 0.80226 | 4 | 2 | 21 | 64.99 |
CC(=C)OCC1=C(C)SC(C)=C1Cl | C=C(C)OCc1c(C)sc(C)c1Cl | false | CC(C)CCC1C(C)CC(C)C1C | c1ccsc1 | 216.733 | 58.406 | 4.06854 | 2 | 0 | 26 | 9.23 |
CC1=NSN=C1C=CC1(C)CCN1 | Cc1nsnc1C=CC1(C)CCN1 | false | CC1CCCC1CCC1(C)CCC1 | C(=CC1CCN1)c1cnsn1 | 195.291 | 54.7047 | 1.61172 | 4 | 1 | 26 | 37.81 |
CCOC=NNS(=O)(=O)N1CC1C | CCOC=NNS(=O)(=O)N1CC1C | true | CCCCCCC(C)(C)C1CC1C | C1CN1 | 207.255 | 48.3415 | -0.4953 | 4 | 1 | 26 | 70.77 |
CC1(C)C=NN2C1C(=N)NS2(=O)=O | CC1(C)C=NN2C1C(=N)NS2(=O)=O | true | CC1CC(C)(C)C2CCC(C)(C)C12 | N=C1NS(=O)(=O)N2N=CCC12 | 202.239 | 47.6822 | -0.49213 | 4 | 2 | 23 | 85.62 |
CN1C2C3OS(=O)(=O)C3CCC12C | CN1C2C3OS(=O)(=O)C3CCC21C | false | CC1C2C3CC(C)(C)C3CCC12C | O=S1(=O)OC2C3NC3CCC21 | 203.263 | 46.7708 | -0.0499 | 4 | 0 | 26 | 46.38 |
CCN1CCCNC(=S)NOCC1 | CCN1CCCNC(=S)NOCC1 | true | CCC1CCCCC(C)CCCC1 | S=C1NCCCNCCON1 | 203.311 | 56.4194 | 0.1077 | 3 | 2 | 30 | 36.53 |
NC(=S)NOCC=CC#CC1CN1 | NC(=S)NOCC=CC#CC1CN1 | true | CC(C)CCCCCCCC1CC1 | C1CN1 | 197.263 | 54.5798 | -0.7174 | 3 | 3 | 24 | 69.22 |
O=C1CC2=CSN=C2C1=CCC#N | N#CCC=C1C(=O)Cc2csnc21 | false | CCCCC1C(C)CC2CCCC21 | C=C1C(=O)Cc2csnc21 | 190.227 | 49.032 | 1.56538 | 4 | 0 | 19 | 53.75 |
OC1CNC(=S)NC2CC(=C)C=C12 | C=C1C=C2C(O)CNC(=S)NC2C1 | false | CC1CCC(C)C2CC(C)CC2C1 | C=C1C=C2CCNC(=S)NC2C1 | 196.275 | 55.3712 | 0.0799 | 2 | 3 | 25 | 44.29 |
NC(=S)NN=C1C(=C)OC=C1CO | C=C1OC=C(CO)C1=NNC(N)=S | false | CCC1CCC(C)C1CCC(C)C | C=C1OC=CC1=N | 199.235 | 52.7499 | -0.4043 | 4 | 3 | 22 | 79.87 |
CC(N)C1=NC(=CS1)C1(C)CCC1 | CC(N)c1nc(C2(C)CCC2)cs1 | false | CC(C)C1CCC(C2(C)CCC2)C1 | c1nc(C2CCC2)cs1 | 196.319 | 55.9194 | 2.6044 | 3 | 1 | 29 | 38.91 |
CC12CC1CC=CN(C=C2)C(N)=S | CC12C=CN(C(N)=S)C=CCC1C2 | false | CC(C)C1CCCC2CC2(C)CC1 | C1=CNC=CC2CC2C1 | 194.303 | 57.7354 | 1.9893 | 1 | 1 | 27 | 29.26 |
CC(C)C(O)(C#CC=O)S(N)(=O)=O | CC(C)C(O)(C#CC=O)S(N)(=O)=O | true | CCCCC(C)(C(C)C)C(C)(C)C | 205.235 | 46.735 | -1.1782 | 4 | 2 | 24 | 97.46 | |
CC(C)NS(=O)(=O)OC1=NOC=C1 | CC(C)NS(=O)(=O)Oc1ccon1 | false | CC(C)CC(C)(C)CC1CCCC1 | c1cnoc1 | 206.223 | 44.3225 | 0.2962 | 5 | 1 | 23 | 81.43 |
N#CCN=C1NOCC2=C1SC=C2 | N#CCN=C1NOCc2ccsc21 | false | CCCCC1CCCC2CCCC12 | N=C1NOCc2ccsc21 | 193.231 | 49.2607 | 1.05308 | 4 | 1 | 20 | 57.41 |
CC1NC2C1C1NC(C1=O)S2(=O)=O | CC1NC2C1C1NC(C1=O)S2(=O)=O | true | CC1CC2C1C1CC(C1C)C2(C)C | O=C1C2NC1S(=O)(=O)C1NCC21 | 202.235 | 44.5142 | -1.7842 | 5 | 2 | 23 | 75.27 |
ClC1=CC2=NCCC2=CN=C1C#N | N#CC1=NC=C2CCN=C2C=C1Cl | false | CCC1CCC2CCCC2CC1C | C1=CC2=NCCC2=CN=C1 | 191.621 | 51.986 | 1.81588 | 3 | 0 | 19 | 48.51 |
CC1=C(Cl)C2=C(N1)C=C(CO2)C#C | C#CC1=Cc2[nH]c(C)c(Cl)c2OC1 | false | CCC1CCC2C(C1)CC(C)C2C | C1=Cc2[nH]ccc2OC1 | 193.633 | 52.8447 | 2.38552 | 1 | 1 | 21 | 25.02 |
CC1C(C=O)C11C(=C)CCS1(=O)=O | C=C1CCS(=O)(=O)C12C(C)C2C=O | false | CCC1C(C)C12C(C)CCC2(C)C | C=C1CCS(=O)(=O)C12CC2 | 200.259 | 48.9928 | 0.5647 | 3 | 0 | 25 | 51.21 |
COC1OC=CC1=CC1=NC=CS1 | COC1OC=CC1=Cc1nccs1 | false | CCC1CCCC1CC1CCCC1 | C1=CC(=Cc2nccs2)CO1 | 195.243 | 51.113 | 2.0429 | 4 | 0 | 22 | 31.35 |
NC1=C(SN=N1)N1CC(CCO)C1 | Nc1nnsc1N1CC(CCO)C1 | false | CCCC1CC(C2CCCC2C)C1 | c1nnsc1N1CCC1 | 200.267 | 51.7272 | -0.0611 | 6 | 2 | 25 | 75.27 |
CC(CC(=O)N(N)C(N)=S)C1CO1 | CC(CC(=O)N(N)C(N)=S)C1CO1 | true | CC(C)C(C)C(C)CC(C)C1CC1 | C1CO1 | 203.267 | 51.3398 | -0.6427 | 4 | 2 | 26 | 84.88 |
CC(O)C1N(C=C)C(=O)NS1(=O)=O | C=CN1C(=O)NS(=O)(=O)C1C(C)O | false | CCC1C(C)CC(C)(C)C1C(C)C | O=C1NCS(=O)(=O)N1 | 206.223 | 44.9563 | -0.8082 | 4 | 2 | 23 | 86.71 |
CC1C(O)C(O)CC11CCS1(=O)=O | CC1C(O)C(O)CC12CCS2(=O)=O | false | CC1CC2(CCC2(C)C)C(C)C1C | O=S1(=O)CCC12CCCC2 | 206.263 | 46.9294 | -0.6947 | 4 | 2 | 27 | 74.6 |
NC(C#C)C1OCC2=C(O1)N=CS2 | C#CC(N)C1OCc2scnc2O1 | false | CCC(C)C1CCC2CCCC2C1 | c1nc2c(s1)COCO2 | 196.231 | 48.1274 | 0.3387 | 5 | 1 | 21 | 57.37 |
CC1=CC=C(S1)C1=NOC=NC=N1 | Cc1ccc(C2=NOC=NC=N2)s1 | false | CC1CCC(C2CCCCCC2)C1 | C1=NC=NC(c2cccs2)=NO1 | 193.231 | 53.662 | 1.80492 | 5 | 0 | 20 | 46.31 |
CC1=C(N)C2=C(SC(O)=C2C)N1N | Cc1c(O)sc2c1c(N)c(C)n2N | false | CC1CC2C(C)C(C)C(C)C2C1C | c1cc2ccsc2[nH]1 | 197.263 | 55.5166 | 1.32124 | 5 | 3 | 24 | 77.2 |
CC(N)COCCN1N=CSC1=N | CC(N)COCCn1ncsc1=N | false | CC(C)CCCCC1CCCC1C | N=c1[nH]ncs1 | 202.283 | 50.4271 | -0.21213 | 6 | 2 | 27 | 76.92 |
NC1=CC2=C(C(=O)O2)C(CO)=C1Cl | Nc1cc2c(c(CO)c1Cl)C(=O)O2 | false | CCC1C(C)C(C)CC2CC(C)C21 | O=C1Oc2ccccc21 | 199.593 | 46.7457 | 0.9471 | 4 | 2 | 19 | 72.55 |
CC(CN)(CO)C1=C(CO)N=CS1 | CC(CN)(CO)c1scnc1CO | false | CCC1CCCC1C(C)(CC)CC | c1cscn1 | 202.279 | 51.529 | -0.1559 | 5 | 3 | 27 | 79.37 |
CC1=NSC=C1NC(CN)CCN | Cc1nscc1NC(CN)CCN | false | CCCC(CC)CC1CCCC1C | c1cnsc1 | 200.311 | 56.9875 | 0.53952 | 5 | 3 | 29 | 76.96 |
C(C#CC1=CN=CO1)C1=CC=CS1 | C(#Cc1cnco1)Cc1cccs1 | false | C1CCC(CCCC2CCCC2)C1 | C(#Cc1cnco1)Cc1cccs1 | 189.239 | 51.404 | 2.3303 | 3 | 0 | 20 | 26.03 |
CNCCC1=CCC2C1N2C(N)=S | CNCCC1=CCC2C1N2C(N)=S | true | CCCCC1CCC2C(C(C)C)C12 | C1=CC2NC2C1 | 197.307 | 57.4441 | 0.2224 | 2 | 2 | 28 | 41.06 |
CC12OC(C3CC1O3)C1=NSC=C21 | CC12OC(c3nscc31)C1CC2O1 | false | CC12CC(C3CC1C3)C1CCCC12 | c1snc2c1C1OC2C2CC1O2 | 195.243 | 46.57 | 1.6007 | 4 | 0 | 22 | 31.35 |
ClC1=CN=C(N=C1)C(=O)CN1CC1 | O=C(CN1CC1)c1ncc(Cl)cn1 | false | CC1CCC(C(C)CC2CC2)CC1 | O=C(CN1CC1)c1ncccn1 | 197.625 | 47.8125 | 0.6283 | 4 | 0 | 21 | 45.86 |
CCC1=C(C(O)CC1)C1=NSC=N1 | CCC1=C(c2ncsn2)C(O)CC1 | false | CCC1CCC(C)C1C1CCCC1 | C1=C(c2ncsn2)CCC1 | 196.275 | 52.3608 | 1.8564 | 4 | 1 | 25 | 46.01 |
C1OC2C3=C(SN=C3)C3C=CC1=C23 | C1=CC2C3=C1COC3c1cnsc12 | false | C1CC2C(C1)C1CCC3CCC2C31 | C1=CC2C3=C1COC3c1cnsc12 | 189.239 | 49.714 | 2.178 | 3 | 0 | 20 | 22.12 |
CC1(OC(=N)NCC1=O)S(N)(=O)=O | CC1(S(N)(=O)=O)OC(=N)NCC1=O | false | CC1CCC(C)C(C)(C(C)(C)C)C1 | N=C1NCC(=O)CO1 | 207.211 | 43.3336 | -1.88523 | 5 | 3 | 22 | 122.34 |
CCN=C1N(SC(N)=C1O)N=CC | CC=Nn1sc(N)c(O)c1=NCC | false | CCCC1CC(C)C(C)C1CCC | N=c1ccs[nH]1 | 200.267 | 54.0542 | 0.6118 | 6 | 2 | 25 | 75.9 |
CC(N)CCC1CONS(=O)(=O)C1 | CC(N)CCC1CONS(=O)(=O)C1 | true | CC(C)CCC1CCCC(C)(C)C1 | O=S1(=O)CCCON1 | 208.283 | 49.2479 | -0.4054 | 4 | 2 | 29 | 81.42 |
CC=CN(C)C(=O)NC1=NSC=N1 | CC=CN(C)C(=O)Nc1ncsn1 | false | CCCC(C)C(C)CC1CCCC1 | c1ncsn1 | 198.251 | 51.5047 | 1.5354 | 4 | 1 | 23 | 58.12 |
NC1CCC23C1N2C=NOS3(=O)=O | NC1CCC23C1N2C=NOS3(=O)=O | true | CC1CCC23C(CCCC2(C)C)C13 | O=S1(=O)ON=CN2C3CCCC321 | 203.223 | 44.0642 | -1.2087 | 6 | 1 | 22 | 84.76 |
S=C1NOCC2(OCCC2N1)C#N | N#CC12CONC(=S)NC1CCO2 | false | CCC12CCCC(C)CC1CCC2 | S=C1NOCC2OCCC2N1 | 199.235 | 47.5224 | -0.55302 | 4 | 2 | 22 | 66.31 |
NC1C(O)C2CC22C1=CNS2(=O)=O | NC1C2=CNS(=O)(=O)C23CC3C1O | false | CC1C(C)C2CC23C1CCC3(C)C | O=S1(=O)NC=C2CCC3CC231 | 202.235 | 44.9587 | -1.7362 | 4 | 3 | 23 | 92.42 |
NC(CC1CCC1)C1=CSNC1=O | NC(CC1CCC1)c1cs[nH]c1=O | false | CC1CCCC1C(C)CC1CCC1 | O=c1[nH]scc1CCC1CCC1 | 198.291 | 53.8261 | 1.6264 | 3 | 2 | 27 | 58.88 |
CC=C1C(C)OC=CC1NC(N)=S | CC=C1C(NC(N)=S)C=COC1C | false | CCC1C(C)CCCC1CC(C)C | C=C1CC=COC1 | 198.291 | 57.1531 | 1.0669 | 2 | 2 | 27 | 47.28 |
C=CC1=NC2=C(CC=CCCN2)S1 | C=Cc1nc2c(s1)CC=CCCN2 | false | CCC1CC2CCCCCCC2C1 | C1=CCc2scnc2NCC1 | 192.287 | 58.1557 | 2.7004 | 3 | 1 | 25 | 24.92 |
CS(=O)(=O)NC(=NC=C)C(=O)CO | C=CN=C(NS(C)(=O)=O)C(=O)CO | false | CCCC(CC(C)(C)C)C(C)CC | 206.223 | 47.7043 | -1.361 | 5 | 2 | 23 | 95.83 | |
CC1OC(C)(C2=CCCO2)S1(=O)=O | CC1OC(C)(C2=CCCO2)S1(=O)=O | true | CC1CC(C)(C2CCCC2)C1(C)C | O=S1(=O)COC1C1=CCCO1 | 204.247 | 46.5238 | 0.7978 | 4 | 0 | 25 | 52.6 |
CN1C=C2C=CC3C(O)C23NC1=S | CN1C=C2C=CC3C(O)C23NC1=S | true | CC1CC2CCC3C(C)C23CC1C | S=C1NC=C2C=CC3CC23N1 | 194.259 | 52.9475 | -0.0105 | 2 | 2 | 23 | 35.5 |
CC=CC(=C)CC1=NSC(O1)=NO | C=C(C=CC)Cc1nsc(=NO)o1 | false | CCCC(C)CC1CCC(CC)C1 | N=c1ocns1 | 198.247 | 49.3875 | 1.7008 | 5 | 1 | 23 | 58.62 |
CNC(C)C12CCOS(=O)(=O)C1O2 | CNC(C)C12CCOS(=O)(=O)C1O2 | true | CCC(C)C12CCCC(C)(C)C1C2 | O=S1(=O)OCCC2OC21 | 207.251 | 45.6145 | -0.5605 | 5 | 1 | 26 | 67.93 |
CN=C1SNC(=C1)C1(O)CCC1=O | CN=c1cc(C2(O)CCC2=O)[nH]s1 | false | CCC1CCC(C2(C)CCC2C)C1 | N=c1cc(C2CCC2=O)[nH]s1 | 198.247 | 48.2945 | 0.1572 | 4 | 2 | 23 | 65.45 |
CC1CN=C2SNC=C2C11CNC1 | CC1CN=C2SNC=C2C12CNC2 | false | CC1CCC2CCCC2C12CCC2 | C1=C2C(=NCCC23CNC3)SN1 | 195.291 | 55.5784 | 0.7595 | 4 | 2 | 26 | 36.42 |
CC1=CC2CC2(C1)C1=CSC(C)=C1 | CC1=CC2CC2(c2csc(C)c2)C1 | false | CC1CCC(C23CC(C)CC2C3)C1 | C1=CC2CC2(c2ccsc2)C1 | 190.311 | 57.215 | 3.66422 | 1 | 0 | 27 | 0 |
CC1C(C)C2NC(=S)NCCNC12 | CC1C(C)C2NC(=S)NCCNC12 | true | CC1CCCCC2C(C)C(C)C2C1 | S=C1NCCNC2CCC2N1 | 199.323 | 57.6431 | 0.0767 | 2 | 3 | 30 | 36.09 |
O=C1CCC11CN2C(=O)SC=C2O1 | O=C1CCC12Cn1c(csc1=O)O2 | false | CC1CCC2CC3(CCC3C)CC12 | O=C1CCC12Cn1c(csc1=O)O2 | 197.215 | 46.179 | 0.4039 | 5 | 0 | 20 | 48.3 |
O=CC1NS(=O)(=O)C2(CC#N)NC12 | N#CCC12NC1C(C=O)NS2(=O)=O | false | CCCC12CC1C(CC)CC2(C)C | O=S1(=O)NCC2NC21 | 201.207 | 41.7922 | -1.93132 | 5 | 2 | 20 | 108.97 |
CN1CC(O)(C(=N)N1)S(=O)(=O)C#C | C#CS(=O)(=O)C1(O)CN(C)NC1=N | false | CCC(C)(C)C1(C)CC(C)CC1C | N=C1CCNN1 | 203.223 | 46.195 | -1.89223 | 5 | 3 | 22 | 93.49 |
CN=C1OS(=O)(=O)C(N)C=CN1O | CN=C1OS(=O)(=O)C(N)C=CN1O | true | CCC1CC(C)(C)C(C)CCC1C | N=C1NC=CCS(=O)(=O)O1 | 207.211 | 44.1047 | -1.1781 | 6 | 2 | 22 | 105.22 |
ON1CC(=C)CCC(NC1=S)C=C | C=CC1CCC(=C)CN(O)C(=S)N1 | false | CCC1CCC(C)CC(C)C(C)C1 | C=C1CCCNC(=S)NC1 | 198.291 | 56.5852 | 1.4567 | 2 | 2 | 27 | 35.5 |
CC(C)OC1=C(SC(=N)N1C)C#N | CC(C)Oc1c(C#N)sc(=N)n1C | false | CCC1CC(C)C(C)C1CC(C)C | N=c1[nH]ccs1 | 197.263 | 49.6237 | 1.22495 | 5 | 1 | 24 | 61.8 |
CC1CC2NC3=C(SC=C3C)C12C | Cc1csc2c1NC1CC(C)C21C | false | CC1CCC2C1CC1CC(C)C12C | c1cc2c(s1)C1CCC1N2 | 193.315 | 57.5997 | 3.14812 | 2 | 1 | 28 | 12.03 |
O=C1CC=CCNC(=S)NC=CO1 | O=C1CC=CCNC(=S)NC=CO1 | true | CC1CCCCCC(C)CCCC1 | O=C1CC=CCNC(=S)NC=CO1 | 198.247 | 52.7254 | 0.4248 | 3 | 2 | 23 | 50.36 |
CNC(=O)C1(CC2=NSC=C12)NC | CNC(=O)C1(NC)Cc2nscc21 | false | CCC(C)C1(CC)CC2CCCC21 | c1snc2c1CC2 | 197.263 | 50.6224 | -0.1401 | 4 | 2 | 24 | 54.02 |
CNC(C=O)C(C)CS(=O)(=O)OC | CNC(C=O)C(C)CS(=O)(=O)OC | true | CCC(CC)C(C)CC(C)(C)CC | 209.267 | 48.8715 | -0.6144 | 5 | 1 | 28 | 72.47 | |
OC1C23CC2(CC2NC32)NS1(=O)=O | O=S1(=O)NC23CC4NC4C2(C3)C1O | false | CC1C(C)(C)CC23CC4CC4C12C3 | O=S1(=O)CC23CC2(CC2NC23)N1 | 202.235 | 43.172 | -1.8892 | 4 | 3 | 23 | 88.34 |
C=C1C2CC(=O)C1C(=N)NS2(=O)=O | C=C1C2C(=N)NS(=O)(=O)C1CC2=O | false | CC1CC2C(C)C1C(C)CC2(C)C | C=C1C2C(=N)NS(=O)(=O)C1CC2=O | 200.219 | 45.8242 | -0.58953 | 4 | 2 | 21 | 87.09 |
OCC1C2C(C=C)N2C2=C1SN=C2 | C=CC1C2C(CO)c3sncc3N12 | false | CCC1C2CCCC2C2C(CC)C12 | c1nsc2c1N1CC1C2 | 194.259 | 52.1928 | 0.9758 | 4 | 1 | 23 | 36.13 |
CCOC1=C(CO)N=C2N=CSN12 | CCOc1c(CO)nc2ncsn12 | false | CCCC1C(CC)CC2CCCC21 | c1cn2scnc2n1 | 199.235 | 47.9558 | 0.6818 | 6 | 1 | 22 | 59.65 |
CC(C)NC1=C(C)C(CCO)=CS1 | Cc1c(CCO)csc1NC(C)C | false | CCCC1CCC(CC(C)C)C1C | c1ccsc1 | 199.319 | 58.6045 | 2.41162 | 3 | 2 | 30 | 32.26 |
CCN(OS(C)(=O)=O)C(=N)C=NO | CCN(OS(C)(=O)=O)C(=N)C=NO | true | CCCC(C)C(CC)CC(C)(C)C | 209.227 | 46.314 | -0.36323 | 6 | 2 | 24 | 103.05 |
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