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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1=CCC(C)(N)C1=CS(N)(=O)=O | CC1=CCC(C)(N)C1=CS(N)(=O)=O | true | CC1CCC(C)(C)C1CC(C)(C)C | C=C1C=CCC1 | 202.279 | 52.1566 | 0.2262 | 3 | 2 | 27 | 86.18 |
O=C1C=CC=NC(=N1)S(=O)(=O)C#C | C#CS(=O)(=O)c1ncccc(=O)n1 | false | CCC(C)(C)C1CCCCC(C)C1 | O=c1cccncn1 | 196.187 | 44.3208 | -0.7988 | 5 | 0 | 17 | 76.99 |
CC1CNS(=O)(=O)N(O)C(C=O)=N1 | CC1CNS(=O)(=O)N(O)C(C=O)=N1 | true | CCC1CC(C)CCC(C)(C)C1C | O=S1(=O)NC=NCCN1 | 207.211 | 43.509 | -1.4885 | 5 | 2 | 22 | 99.07 |
NN1CCON2C=C(Cl)C=C2C1=O | NN1CCOn2cc(Cl)cc2C1=O | false | CC1CC2CCCC(C)C(C)C2C1 | O=C1NCCOn2cccc21 | 201.613 | 46.1129 | -0.1004 | 4 | 1 | 21 | 60.49 |
CCNC(=O)C1=CSC(CC=O)=C1 | CCNC(=O)c1csc(CC=O)c1 | false | CCCC1CCC(C(C)CCC)C1 | c1ccsc1 | 197.259 | 52.0942 | 1.2392 | 3 | 1 | 24 | 46.17 |
CN1SC2=C(OCCC(=O)O2)C1=N | Cn1sc2c(c1=N)OCCC(=O)O2 | false | CC1CCCC2C(C1)CC(C)C2C | N=c1[nH]sc2c1OCCC(=O)O2 | 200.219 | 44.8917 | 0.25397 | 6 | 1 | 21 | 64.31 |
OC1(CC2=NON=C12)C1=CC=CS1 | OC1(c2cccs2)Cc2nonc21 | false | CC1(C2CCCC2)CC2CCCC21 | c1csc(C2Cc3nonc32)c1 | 194.215 | 45.3198 | 0.9231 | 5 | 1 | 19 | 59.15 |
CNN=CC(C)C1=C(O)NC(=O)S1 | CNN=CC(C)c1sc(=O)[nH]c1O | false | CCCCC(C)C1CC(C)CC1C | O=c1[nH]ccs1 | 201.251 | 52.5712 | 0.4507 | 5 | 3 | 24 | 77.48 |
ClC1=CSC=C1C(=C)C1NC1C#N | C=C(c1cscc1Cl)C1NC1C#N | false | CCC1CC1C(C)C1CCCC1C | C=C(c1ccsc1)C1CN1 | 210.689 | 54.6877 | 2.27868 | 3 | 1 | 20 | 45.73 |
CCNC1=C(OC)SC=C1C=NN | CCNc1c(C=NN)csc1OC | false | CCCC1CCC(CC)C1CCC | c1ccsc1 | 199.279 | 56.8161 | 1.4811 | 5 | 2 | 26 | 59.64 |
O=CNC(=S)NC1CC1C=CC#C | C#CC=CC1CC1NC(=S)NC=O | false | CCCCC1CC1CC(C)CCC | C1CC1 | 194.259 | 54.8014 | 0.1848 | 2 | 2 | 23 | 41.13 |
CNC1=NCC(=C)C2=C(O1)SN=C2 | C=C1CN=C(NC)Oc2sncc21 | false | CCC1CCC(C)C2CCCC2C1 | C=C1CN=COc2sncc21 | 195.247 | 53.1377 | 1.1241 | 5 | 1 | 22 | 46.51 |
CC(C1OCCO1)C1=NC(=N)NS1 | CC(c1nc(=N)[nH]s1)C1OCCO1 | false | CC1CCC(C(C)C2CCCC2)C1 | N=c1nc(CC2OCCO2)s[nH]1 | 201.251 | 46.4264 | 0.42707 | 5 | 2 | 24 | 70.99 |
NCC1=C2N(C=C)C(=O)NC2=NS1 | C=Cn1c(=O)[nH]c2nsc(CN)c21 | false | CCC1CCC2CC(C)C(CC)C12 | O=c1[nH]c2csnc2[nH]1 | 196.235 | 52.5091 | 0.3453 | 5 | 2 | 21 | 76.7 |
OC1C2CCC3=NC=C(CNC12)S3 | OC1C2CCc3ncc(s3)CNC12 | false | CC1C2CCC3CCC(CCC12)C3 | c1nc2sc1CNC1CC1CC2 | 196.275 | 50.5595 | 0.5382 | 4 | 2 | 25 | 45.15 |
CCC1(CO)CS(=O)(=O)C(C=C)=C1 | C=CC1=CC(CC)(CO)CS1(=O)=O | false | CCC1CC(CC)(CC)CC1(C)C | O=S1(=O)C=CCC1 | 202.275 | 51.8766 | 0.8734 | 3 | 1 | 27 | 54.37 |
CC1C2NC3C4C2C4(C)C1S3(=O)=O | CC1C2NC3C4C2C4(C)C1S3(=O)=O | true | CC1C2CC3C4C2C4(C)C1C3(C)C | O=S1(=O)C2CC3NC1C1C3C12 | 199.275 | 47.6705 | -0.0167 | 3 | 1 | 26 | 46.17 |
O=C1CC2CC2N=CNS(=O)(=O)N1 | O=C1CC2CC2N=CNS(=O)(=O)N1 | true | CC1CC2CC2CCCC(C)(C)C1 | O=C1CC2CC2N=CNS(=O)(=O)N1 | 203.223 | 45.2022 | -1.2425 | 4 | 2 | 22 | 87.63 |
CC1=C(Cl)C=CN1C(CC=C)=NO | C=CCC(=NO)n1ccc(Cl)c1C | false | CCCC(CC)C1CCC(C)C1C | c1cc[nH]c1 | 198.653 | 53.6125 | 2.66182 | 3 | 1 | 24 | 37.52 |
CN1N=C2C=CSC2=C1CC(C)=O | CC(=O)Cc1c2sccc2nn1C | false | CC(C)CC1C(C)CC2CCCC21 | c1cc2n[nH]cc2s1 | 194.259 | 52.976 | 1.7663 | 4 | 0 | 23 | 34.89 |
CNN=C1SN2C=C(O)OC2=C1C | CNN=c1sn2cc(O)oc2c1C | false | CCCC1CC2CC(C)CC2C1C | N=c1cc2occn2s1 | 199.235 | 48.5645 | 0.64292 | 6 | 2 | 22 | 62.17 |
COC12CC3CC1S(=O)(=O)NNC23 | COC12CC3CC1S(=O)(=O)NNC32 | false | CCC12CC3CC1C(C)(C)CCC32 | O=S1(=O)NNC2C3CC2C1C3 | 204.251 | 45.2312 | -1.03 | 4 | 2 | 25 | 67.43 |
CC1NC(=S)NCC2(N)CC12CO | CC1NC(=S)NCC2(N)CC12CO | true | CCC12CC1(C)CCC(C)CC2C | S=C1NCC2CC2CN1 | 201.295 | 54.2526 | -1.0675 | 3 | 4 | 28 | 70.31 |
CC#CCN1C2CC2CN(C)C1=S | CC#CCN1C(=S)N(C)CC2CC21 | false | CCCCC1C(C)C(C)CC2CC21 | S=C1NCC2CC2N1 | 194.303 | 57.279 | 0.9305 | 1 | 0 | 27 | 6.48 |
CC(=C)S(=O)(=O)NC1=NOCON1 | C=C(C)S(=O)(=O)NC1=NOCON1 | false | CC(C)C(C)(C)CC1CCCCC1 | C1=NOCON1 | 207.211 | 44.4772 | -0.7807 | 6 | 2 | 22 | 89.02 |
C=CCC1C2CN1C1CS(=O)(=O)C21 | C=CCC1C2CN1C1CS(=O)(=O)C21 | true | CCCC1C2CC1C1C2CC1(C)C | O=S1(=O)CC2C1C1CN2C1 | 199.275 | 50.1608 | 0.0421 | 3 | 0 | 26 | 37.38 |
CC1(C)N(C=C)C(=S)NC1=CC#N | C=CN1C(=S)NC(=CC#N)C1(C)C | false | CCCC1CC(C)C(CC)C1(C)C | C=C1CNC(=S)N1 | 193.275 | 55.5447 | 1.50608 | 2 | 1 | 24 | 39.06 |
NC(=S)NCC12CCC1OC=CC2 | NC(=S)NCC12CC=COC1CC2 | false | CC(C)CCC12CCCCC1CC2 | C1=COC2CCC2C1 | 198.291 | 55.0851 | 0.9024 | 2 | 2 | 27 | 47.28 |
ClC1=C(C=C)N(NC=N)C=C1C=O | C=Cc1c(Cl)c(C=O)cn1NC=N | false | CCCC1CC(CC)C(C)C1CC | c1cc[nH]c1 | 197.625 | 53.0649 | 1.74757 | 3 | 2 | 21 | 57.88 |
CC=C(C#N)N1C=CC=NNC1=S | CC=C(C#N)N1C=CC=NNC1=S | true | CCC(CC)C1CCCCCC1C | S=C1NC=CC=NN1 | 192.247 | 54.5747 | 1.10338 | 3 | 1 | 21 | 51.42 |
O=CN=C1N=CC=C1C1=CN=NS1 | O=CN=C1N=CC=C1c1cnns1 | false | CCCC1CCCC1C1CCCC1 | N=C1N=CC=C1c1cnns1 | 192.203 | 49.877 | 0.5608 | 4 | 0 | 17 | 67.57 |
C1OC(C2=CN=NS2)=C2CC=CC12 | C1=CC2COC(c3cnns3)=C2C1 | false | C1CCC(C2CCC3CCCC32)C1 | C1=CC2COC(c3cnns3)=C2C1 | 192.243 | 50.028 | 1.8555 | 4 | 0 | 21 | 35.01 |
CN1CC(C)=C(C1)C(=C)S(O)(=O)=O | C=C(C1=C(C)CN(C)C1)S(=O)(=O)O | false | CC1CC(C)C(C(C)C(C)(C)C)C1 | C1=CCNC1 | 203.263 | 50.8856 | 0.6498 | 3 | 1 | 26 | 57.61 |
CC1=CCNNS(=O)(=O)CON=C1 | CC1=CCNNS(=O)(=O)CON=C1 | true | CC1CCCCC(C)(C)CCCC1 | O=S1(=O)CON=CC=CCNN1 | 205.239 | 48.2592 | -0.6698 | 5 | 2 | 24 | 79.79 |
CC1CC2CC3=CSN=C3C2C=C1 | CC1C=CC2c3nscc3CC2C1 | false | CC1CCC2C(C1)CC1CCCC12 | C1=CC2c3nscc3CC2CC1 | 191.299 | 54.97 | 2.995 | 2 | 0 | 26 | 12.89 |
CC12CN1N1OC=C(Cl)C1=NOC2 | CC12CON=C3C(Cl)=CON3N1C2 | false | CC1CCC2C1CCCC1(C)CC21 | C1=CC2=NOCC3CN3N2O1 | 201.613 | 45.358 | 0.6468 | 5 | 0 | 21 | 37.07 |
CC1ON=C2SNC(N)=C2OC1=C | C=C1OC2=C(N)NSC2=NOC1C | false | CC1CCC2CCC(C)C2CC1C | C=C1CON=C2SNC=C2O1 | 199.235 | 50.1471 | 0.6281 | 6 | 2 | 22 | 68.87 |
CC(N)C=C1C(=C)CC2=C1C=NS2 | C=C1Cc2sncc2C1=CC(C)N | false | CC(C)CC1C(C)CC2CCCC21 | C=C1Cc2sncc2C1=C | 192.287 | 56.5844 | 1.986 | 3 | 1 | 25 | 38.91 |
CC1=NC(C(ON=C)C#C)=C(N)S1 | C#CC(ON=C)c1nc(C)sc1N | false | CCCC(CC)C1CC(C)CC1C | c1cscn1 | 195.247 | 53.4714 | 1.34022 | 5 | 1 | 22 | 60.5 |
CC1=CC(NS1(=O)=O)=C(C=O)C=O | CC1=CC(=C(C=O)C=O)NS1(=O)=O | false | CCC(CC)C1CC(C)C(C)(C)C1 | C=C1C=CS(=O)(=O)N1 | 201.203 | 44.9665 | -0.5249 | 4 | 1 | 20 | 80.31 |
CN1CC=COCC2=C1C(C)=NS2 | Cc1nsc2c1N(C)CC=COC2 | false | CC1CCCCCC2CCC(C)C12 | C1=COCc2sncc2NC1 | 196.275 | 54.05 | 1.93162 | 4 | 0 | 25 | 25.36 |
C1NCC1C1=CC2=C(S1)C1CC2C1 | c1c(C2CNC2)sc2c1C1CC2C1 | false | C1CC(C2CC3C4CC(C4)C3C2)C1 | c1c(C2CNC2)sc2c1C1CC2C1 | 191.299 | 54.6457 | 2.4095 | 2 | 1 | 26 | 12.03 |
CCCNCCCCN(C)C(N)=S | CCCNCCCCN(C)C(N)=S | true | CCCCCCCCC(C)C(C)C | 203.355 | 61.8101 | 0.9416 | 2 | 2 | 34 | 41.29 | |
C=CNC(=S)N1C=NC(C=C)C=N1 | C=CNC(=S)N1C=NC(C=C)C=N1 | true | CCCC(C)C1CCC(CC)CC1 | C1=NCC=NN1 | 194.263 | 58.7387 | 0.8887 | 3 | 1 | 23 | 39.99 |
CC(C#C)C1=C(C)SC(NC=O)=C1 | C#CC(C)c1cc(NC=O)sc1C | false | CCCC1CC(C)C(C(C)CC)C1 | c1ccsc1 | 193.271 | 55.9907 | 2.36152 | 2 | 1 | 24 | 29.1 |
CCC(C)(C(=O)OC)C1=NSC=C1 | CCC(C)(C(=O)OC)c1ccsn1 | false | CCC(C)C(C)(CC)C1CCCC1 | c1cnsc1 | 199.275 | 51.773 | 1.9838 | 4 | 0 | 26 | 39.19 |
CC#CC1C(CC2=C1SC=N2)C=O | CC#CC1c2scnc2CC1C=O | false | CCCC1C(CC)CC2CCCC21 | c1nc2c(s1)CCC2 | 191.255 | 51.563 | 1.6212 | 3 | 0 | 22 | 29.96 |
CS(=O)(=O)OC1=CNC(=C)NC1=O | C=C1NC=C(OS(C)(=O)=O)C(=O)N1 | false | CC1CCC(CC(C)(C)C)C(C)C1 | C=C1NC=CC(=O)N1 | 204.207 | 44.4302 | -1.0054 | 5 | 2 | 21 | 84.5 |
CC1=NN2C(C=C)C(O)C2S1(=O)=O | C=CC1C(O)C2N1N=C(C)S2(=O)=O | false | CCC1C(C)C2C1CC(C)C2(C)C | O=S1(=O)C=NN2CCC21 | 202.235 | 47.6476 | -0.6946 | 5 | 1 | 23 | 69.97 |
CC(CC1=C(CO)SC(N)=C1)=NO | CC(Cc1cc(N)sc1CO)=NO | false | CCC(C)CC1CC(C)CC1CC | c1ccsc1 | 200.263 | 53.2537 | 1.2152 | 5 | 3 | 25 | 78.84 |
CCC1(CCC1C(C)=O)S(O)(=O)=O | CCC1(S(=O)(=O)O)CCC1C(C)=O | false | CCC1(C(C)(C)C)CCC1C(C)C | C1CCC1 | 206.263 | 47.9756 | 1.022 | 3 | 1 | 27 | 71.44 |
CC1C=CCNS(=O)(=O)CC1C=C | C=CC1CS(=O)(=O)NCC=CC1C | false | CCC1CC(C)(C)CCCCC1C | O=S1(=O)CCCC=CCN1 | 201.291 | 53.7805 | 0.9139 | 2 | 1 | 28 | 46.17 |
CC1=CC=CC1(O)C1=CSC(=N)N1 | CC1=CC=CC1(O)c1csc(=N)[nH]1 | false | CC1CCC(C2(C)CCCC2C)C1 | N=c1[nH]c(C2C=CC=C2)cs1 | 194.259 | 51.3182 | 1.25937 | 3 | 3 | 23 | 59.87 |
OC1CN(C2CC12)C1=CSC(=O)N1 | O=c1[nH]c(N2CC(O)C3CC32)cs1 | false | CC1CCC(C2CC(C)C3CC32)C1 | O=c1[nH]c(N2CCC3CC32)cs1 | 198.247 | 50.1875 | 0.0058 | 4 | 2 | 23 | 56.33 |
C=CC1=CN=C2C3=NSC=C3N=C12 | C=CC1=CN=C2C1=Nc1csnc12 | false | CCC1CCC2C3CCCC3CC12 | C1=CC2=Nc3csnc3C2=N1 | 187.227 | 54.026 | 2.1018 | 4 | 0 | 18 | 37.61 |
CC1COC2=CC(Cl)=C(C)N2C1=O | Cc1c(Cl)cc2n1C(=O)C(C)CO2 | false | CC1CCC2CC(C)C(C)C2C1C | O=C1CCOc2cccn21 | 199.637 | 49.4645 | 2.11862 | 3 | 0 | 23 | 31.23 |
CC1(OCC1C#C)C1=NOC(=O)S1 | C#CC1COC1(C)c1noc(=O)s1 | false | CCC1CCC1(C)C1CCC(C)C1 | O=c1onc(C2CCO2)s1 | 197.215 | 46.277 | 0.5911 | 5 | 0 | 20 | 52.33 |
CC(CS(N)(=O)=O)=C(CC=C)C#N | C=CCC(C#N)=C(C)CS(N)(=O)=O | false | CCCC(CC)C(C)CC(C)(C)C | 200.263 | 51.1012 | 0.69108 | 3 | 1 | 25 | 83.95 | |
CCCN1C(=C)C2(CC2)NS1(=O)=O | C=C1N(CCC)S(=O)(=O)NC12CC2 | false | CCCC1C(C)C2(CC2)CC1(C)C | C=C1NS(=O)(=O)NC12CC2 | 202.279 | 50.1575 | 0.5927 | 2 | 1 | 27 | 49.41 |
CC12CCC(ON1S(C)(=O)=O)C2=C | C=C1C2CCC1(C)N(S(C)(=O)=O)O2 | false | CC1C2CCC1(C)C(C(C)(C)C)C2 | C=C1C2CCC1ON2 | 203.263 | 48.3348 | 0.6705 | 3 | 0 | 26 | 46.61 |
CC1=C(C)C(C=C1)C1=NSC=C1Cl | CC1=C(C)C(c2nscc2Cl)C=C1 | false | CC1CCC(C2CCCC2C)C1C | C1=CC(c2ccsn2)C=C1 | 211.717 | 57.379 | 3.7863 | 2 | 0 | 23 | 12.89 |
CC1CC(=C)ON2SC(=O)N=C2N1 | C=C1CC(C)Nc2nc(=O)sn2O1 | false | CC1CC(C)CC2CC(C)CC2C1 | C=C1CCNc2nc(=O)sn2O1 | 199.235 | 49.7957 | 0.4512 | 6 | 1 | 22 | 56.15 |
CCOC1=COCC2=C(O)SN=C12 | CCOC1=COCc2c1nsc2O | false | CCCC1CCCC2C(C)CCC12 | C1=Cc2nscc2CO1 | 199.231 | 48.1708 | 1.7138 | 5 | 1 | 22 | 51.58 |
C#CC1CCC2(CC3=CSN=C23)O1 | C#CC1CCC2(Cc3csnc32)O1 | false | CCC1CCC2(C1)CC1CCCC12 | c1snc2c1CC21CCCO1 | 191.255 | 50.436 | 1.7067 | 3 | 0 | 22 | 22.12 |
CS(=O)(=O)C(N1CC1)C(=O)ON=C | C=NOC(=O)C(N1CC1)S(C)(=O)=O | false | CCCC(C)C(C1CC1)C(C)(C)C | C1CN1 | 206.223 | 45.8458 | -1.1685 | 6 | 0 | 23 | 75.81 |
C1CN2CC3C1C3OC1=C2SN=C1 | c1nsc2c1OC1C3CCN2CC31 | false | C1CC2CC3C4CCC(CC43)C2C1 | c1nsc2c1OC1C3CCN2CC31 | 194.259 | 50.34 | 1.3602 | 4 | 0 | 23 | 25.36 |
O=C1C(=CN2CC2)C2NC2S1(=O)=O | O=C1C(=CN2CC2)C2NC2S1(=O)=O | true | CC1C(CC2CC2)C2CC2C1(C)C | O=C1C(=CN2CC2)C2NC2S1(=O)=O | 200.219 | 44.2945 | -1.5612 | 5 | 1 | 21 | 76.16 |
CC1(C)NNS(=O)(=O)C2CNN=C12 | CC1(C)NNS(=O)(=O)C2CNN=C21 | false | CC1(C)CCC(C)(C)C2CCCC21 | O=S1(=O)NNCC2=NNCC21 | 204.255 | 48.4959 | -1.4696 | 5 | 3 | 25 | 82.59 |
C1C=CC2=NC(=NN2)C2=NC1=CS2 | C1=Cc2nc(n[nH]2)-c2nc(cs2)C1 | false | C1CC2CCC(C2)C2CCC(C1)C2 | C1=Cc2nc(n[nH]2)-c2nc(cs2)C1 | 190.231 | 50.2287 | 1.4975 | 4 | 1 | 19 | 54.46 |
CC(C)(ON=C)C1=NN=C(S1)C=C | C=Cc1nnc(C(C)(C)ON=C)s1 | false | CCCC(C)(C)C1CCC(CC)C1 | c1nncs1 | 197.263 | 53.66 | 2.0484 | 5 | 0 | 24 | 47.37 |
CCC1=C(C(O)CCN)C(=N)SN1 | CCc1[nH]sc(=N)c1C(O)CCN | false | CCCC(C)C1C(C)CCC1CC | N=c1cc[nH]s1 | 201.295 | 52.5336 | 0.50027 | 4 | 4 | 28 | 85.89 |
CC1(C)CCN(C1)C1=NSC=C1O | CC1(C)CCN(c2nscc2O)C1 | false | CC1CCCC1C1CCC(C)(C)C1 | c1cc(N2CCCC2)ns1 | 198.291 | 54.3898 | 2.085 | 4 | 1 | 27 | 36.36 |
O=S1(=O)CC2=C(N1)C1CCC=C1C2 | O=S1(=O)CC2=C(N1)C1CCC=C1C2 | true | CC1(C)CC2CC3CCCC3C2C1 | O=S1(=O)CC2=C(N1)C1CCC=C1C2 | 197.259 | 49.3725 | 0.9136 | 2 | 1 | 24 | 46.17 |
O=CC1NC(=S)NC(C#C)C1C#C | C#CC1NC(=S)NC(C=O)C1C#C | false | CCC1CC(C)CC(CC)C1CC | S=C1NCCCN1 | 192.243 | 53.6654 | -0.7172 | 2 | 2 | 21 | 41.13 |
C#CCOC1=C(SN=C1)N1CCC1 | C#CCOc1cnsc1N1CCC1 | false | CCCCC1CCCC1C1CCC1 | c1cc(N2CCC2)sn1 | 194.259 | 53.272 | 1.3652 | 4 | 0 | 23 | 25.36 |
OCC1=CC2C(O)C2NCS1(=O)=O | O=S1(=O)CNC2C(O)C2C=C1CO | false | CCC1CC2C(C)C2CCC1(C)C | O=S1(=O)C=CC2CC2NC1 | 205.235 | 45.3761 | -1.8026 | 5 | 3 | 24 | 86.63 |
COC1OC(C)C2=C1SN(N)C2=O | COC1OC(C)c2c1sn(N)c2=O | false | CCC1CC(C)C2C(C)C(C)CC12 | O=c1[nH]sc2c1COC2 | 202.235 | 47.9794 | 0.3598 | 6 | 1 | 23 | 66.48 |
CC1NC(C=C1)C(O)S(=O)(=O)NO | CC1C=CC(C(O)S(=O)(=O)NO)N1 | false | CCC(C)(C)C(C)C1CCC(C)C1 | C1=CCNC1 | 208.239 | 45.3745 | -1.4701 | 5 | 4 | 25 | 98.66 |
CC1C2=CCC(C=C)C2OS1(=O)=O | C=CC1CC=C2C1OS(=O)(=O)C2C | false | CCC1CCC2C1CC(C)(C)C2C | O=S1(=O)CC2=CCCC2O1 | 200.259 | 49.6418 | 1.2358 | 3 | 0 | 25 | 43.37 |
CC12C(C=C)C=CC1=CCS2(=O)=O | C=CC1C=CC2=CCS(=O)(=O)C21C | false | CCC1CCC2CCC(C)(C)C12C | O=S1(=O)CC=C2C=CCC21 | 196.271 | 53.1018 | 1.4719 | 2 | 0 | 25 | 34.14 |
CC12CCN1S(=O)(=O)CCC2(C)C | CC1(C)CCS(=O)(=O)N2CCC21C | false | CC1(C)CCC(C)(C)C2(C)CCC12 | O=S1(=O)CCCC2CCN21 | 203.307 | 51.9128 | 1.2105 | 2 | 0 | 30 | 37.38 |
N=C1NC(NC1=O)=CC1=CSN=C1 | N=C1NC(=Cc2cnsc2)NC1=O | false | CC1CC(CC2CCCC2)CC1C | N=C1NC(=Cc2cnsc2)NC1=O | 194.219 | 49.0961 | 0.13817 | 4 | 3 | 19 | 77.87 |
CNC1=C(O)SC(=N1)C1CCC1=O | CNc1nc(C2CCC2=O)sc1O | false | CCC1CC(C2CCC2C)CC1C | O=C1CCC1c1nccs1 | 198.247 | 50.3075 | 1.3369 | 5 | 2 | 23 | 62.22 |
COCC1=C(NSC1=O)C(C)=NO | COCc1c(C(C)=NO)[nH]sc1=O | false | CCCC1C(C)CCC1C(C)CC | O=c1cc[nH]s1 | 202.235 | 49.6502 | 0.781 | 5 | 2 | 23 | 74.68 |
CC1=C(NC2=C1NNC(=S)N2)C#N | Cc1c(C#N)[nH]c2c1NNC(=S)N2 | false | CCC1CC2CC(C)CCC2C1C | S=C1NNc2cc[nH]c2N1 | 193.235 | 53.2238 | 0.8217 | 3 | 4 | 20 | 75.67 |
CC1C2CC3=C(SNC3=O)C1C2N | CC1C2Cc3c(s[nH]c3=O)C1C2N | false | CC1CCC2C1CC1C(C)C2C1C | O=c1[nH]sc2c1CC1CC2C1 | 196.275 | 52.0141 | 0.6693 | 3 | 2 | 25 | 58.88 |
CC1=C(C)C2CCC=CN2C(=S)N1 | CC1=C(C)C2CCC=CN2C(=S)N1 | true | CC1CC(C)C2CCCCC2C1C | S=C1NC=CC2CCC=CN12 | 194.303 | 58.1087 | 2.1465 | 1 | 1 | 27 | 15.27 |
CC=C1OC(C)C2=C1OS(=O)(=O)C2 | CC=C1OC(C)C2=C1OS(=O)(=O)C2 | true | CCC1CC(C)C2CC(C)(C)CC12 | C=C1OCC2=C1OS(=O)(=O)C2 | 202.231 | 46.2018 | 0.923 | 4 | 0 | 23 | 52.6 |
C=CC(CN1OC(=O)SC1=N)C#C | C#CC(C=C)Cn1oc(=O)sc1=N | false | CCC(CC)CC1CC(C)CC1C | N=c1[nH]oc(=O)s1 | 196.231 | 49.2197 | 0.41767 | 5 | 1 | 21 | 58.99 |
ON1C2=CCNCC2C(=O)S1(=O)=O | O=C1C2CNCC=C2N(O)S1(=O)=O | false | CC1C2CCCCC2C(C)C1(C)C | O=C1C2CNCC=C2NS1(=O)=O | 204.207 | 41.995 | -1.3491 | 5 | 2 | 21 | 86.71 |
NC(=O)NC1COC2=CSC=C2C1 | NC(=O)NC1COc2cscc2C1 | false | CC(C)CC1CCC2CCCC2C1 | c1scc2c1CCCO2 | 198.247 | 50.0251 | 0.7199 | 3 | 2 | 23 | 64.35 |
CNC(=S)N1CC2CNC(C1)C2=C | C=C1C2CNC1CN(C(=S)NC)C2 | false | CCC(C)C1CC2CCC(C1)C2C | C=C1C2CNCC1NC2 | 197.307 | 57.6514 | -0.0495 | 2 | 2 | 28 | 27.3 |
CC12NNS(=O)(=O)C1(O)CNC2=O | CC12NNS(=O)(=O)C1(O)CNC2=O | true | CC1CCC2(C)C(C)(C)CCC12C | O=C1NCC2C1NNS2(=O)=O | 207.211 | 41.5557 | -2.9989 | 5 | 4 | 22 | 107.53 |
NN1C(=N)SC(C(N)=O)=C1C1CC1 | N=c1sc(C(N)=O)c(C2CC2)n1N | false | CC(C)C1CC(C)C(C)C1C1CC1 | N=c1[nH]c(C2CC2)cs1 | 198.251 | 48.807 | -0.28083 | 5 | 3 | 23 | 97.89 |
CC(=C)N(O)S(=O)(=O)NCCCO | C=C(C)N(O)S(=O)(=O)NCCCO | false | CCCCCC(C)(C)C(C)C(C)C | 210.255 | 47.0648 | -0.572 | 4 | 3 | 27 | 89.87 | |
CC1NC1(C)C=NN(C)S(C)(=O)=O | CC1NC1(C)C=NN(C)S(C)(=O)=O | true | CC(CCC1(C)CC1C)C(C)(C)C | C1CN1 | 205.283 | 52.1015 | -0.386 | 4 | 1 | 28 | 71.68 |
OC1C2NC(=O)N3NCS(=O)(=O)C123 | O=C1NC2C(O)C23N1NCS3(=O)=O | false | CC1CC2C(C)C23C1CCC3(C)C | O=C1NC2CC23N1NCS3(=O)=O | 205.195 | 39.819 | -2.6585 | 5 | 3 | 20 | 98.74 |
NC1(C=CCC1O)C#CS(O)(=O)=O | NC1(C#CS(=O)(=O)O)C=CCC1O | false | CC1CCCC1(C)CCC(C)(C)C | C1=CCCC1 | 203.219 | 46.0068 | -1.1466 | 4 | 3 | 22 | 100.62 |
CC1CC2(C)COC(C)=C2S1(=O)=O | CC1=C2C(C)(CO1)CC(C)S2(=O)=O | false | CC1CCC2(C)CC(C)C(C)(C)C12 | O=S1(=O)CCC2COC=C21 | 202.275 | 49.7578 | 1.4614 | 3 | 0 | 27 | 43.37 |
COC12CC1C=CNC(=S)NCC2 | COC12CCNC(=S)NC=CC1C2 | false | CCC12CCCC(C)CCCC1C2 | S=C1NC=CC2CC2CCN1 | 198.291 | 55.3404 | 0.773 | 2 | 2 | 27 | 33.29 |
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