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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
O=S1(=O)NC=CC23CNC12COC3 | O=S1(=O)NC=CC23CNC21COC3 | false | CC1(C)CCCC23CCCC12CC3 | O=S1(=O)NC=CC23CNC21COC3 | 202.235 | 45.1812 | -1.2508 | 4 | 2 | 23 | 67.43 |
COC1=CC(Cl)=C(O)C=C(O)C1=N | COc1cc(Cl)c(O)cc(O)c1=N | false | CCC1CC(C)C(C)CC(C)C1C | N=c1cccccc1 | 201.609 | 47.1883 | 1.23927 | 4 | 3 | 21 | 73.54 |
CC(C)(C)C1CC1(C)CS(N)(=O)=O | CC(C)(C)C1CC1(C)CS(N)(=O)=O | true | CC(C)(C)CC1(C)CC1C(C)(C)C | C1CC1 | 205.323 | 53.6432 | 1.3472 | 2 | 1 | 32 | 60.16 |
NC(=S)NC(=O)CC1=C(Cl)C=CS1 | NC(=S)NC(=O)Cc1sccc1Cl | false | CC(C)CC(C)CC1CCCC1C | c1ccsc1 | 234.733 | 57.9611 | 1.3038 | 3 | 2 | 20 | 55.12 |
CC1=CCC2OC1C=CCS2(=O)=O | CC1=CCC2OC1C=CCS2(=O)=O | true | CC1CCC2CC1CCCC2(C)C | O=S1(=O)CC=CC2C=CCC1O2 | 200.259 | 49.9618 | 1.0323 | 3 | 0 | 25 | 43.37 |
NC1C2C(O)C=CC2C2=NSN=C12 | NC1c2nsnc2C2C=CC(O)C12 | false | CC1CCC2C3CCCC3C(C)C12 | C1=CC2c3nsnc3CC2C1 | 195.247 | 48.2152 | 0.182 | 5 | 2 | 22 | 72.03 |
NN1C=CCCN(CS1(=O)=O)C=N | N=CN1CCC=CN(N)S(=O)(=O)C1 | false | CCC1CCCCC(C)C(C)(C)C1 | O=S1(=O)CNCCC=CN1 | 204.255 | 49.0599 | -0.72413 | 4 | 2 | 25 | 90.49 |
CC1CNC2CC2(C)N(C)S1(=O)=O | CC1CNC2CC2(C)N(C)S1(=O)=O | true | CC1CCC2CC2(C)C(C)C1(C)C | O=S1(=O)CCNC2CC2N1 | 204.295 | 50.9575 | -0.2293 | 3 | 1 | 29 | 49.41 |
NC(=N)N(O)CCC1=CC=C(N)S1 | N=C(N)N(O)CCc1ccc(N)s1 | false | CC1CCC(CCC(C)C(C)C)C1 | c1ccsc1 | 200.267 | 52.842 | 0.45747 | 4 | 4 | 25 | 99.36 |
COCC(C)C(CN)NS(C)(=O)=O | COCC(C)C(CN)NS(C)(=O)=O | true | CCCC(C)C(CC)CC(C)(C)C | 210.299 | 51.8619 | -0.8546 | 4 | 2 | 31 | 81.42 | |
CC1=CCC(C)(O)C(C#C)S1(=O)=O | C#CC1C(C)(O)CC=C(C)S1(=O)=O | false | CCC1C(C)(C)CCC(C)C1(C)C | O=S1(=O)C=CCCC1 | 200.259 | 50.5386 | 0.4615 | 3 | 1 | 25 | 54.37 |
CCOC(=C)C=CN1C=NSC1=O | C=C(C=Cn1cnsc1=O)OCC | false | CCCC(C)CCC1CCCC1C | O=c1[nH]cns1 | 198.247 | 52.47 | 1.3257 | 5 | 0 | 23 | 44.12 |
NCC1=C(SC(=O)S1)C(=C)CCO | C=C(CCO)c1sc(=O)sc1CN | false | CCCC(C)C1CC(C)CC1CC | O=c1sccs1 | 217.315 | 57.0942 | 1.0241 | 5 | 2 | 24 | 63.32 |
COCCCN1SN=C(OC)C1=O | COCCCn1snc(OC)c1=O | false | CCCCCC1CCC(CC)C1C | O=c1cns[nH]1 | 204.251 | 49.419 | 0.3499 | 6 | 0 | 25 | 53.35 |
CCC(=O)N1N=C(CNC1=S)C=O | CCC(=O)N1N=C(C=O)CNC1=S | false | CCC1CCC(C)C(C(C)CC)C1 | S=C1NCC=NN1 | 199.235 | 51.2367 | -0.332 | 4 | 1 | 22 | 61.77 |
CN1CC(C#C)=C(CN)CS1(=O)=O | C#CC1=C(CN)CS(=O)(=O)N(C)C1 | false | CCC1CC(C)C(C)(C)CC1CC | O=S1(=O)CC=CCN1 | 200.263 | 51.3302 | -0.8499 | 3 | 1 | 25 | 63.4 |
CCCNN1C(C)C2CC2NC1=S | CCCNN1C(=S)NC2CC2C1C | false | CCCCC1C(C)CC2CC2C1C | S=C1NCC2CC2N1 | 199.323 | 57.2234 | 0.8681 | 2 | 2 | 30 | 27.3 |
CCC1C2C=CC(C)(C12)S(O)(=O)=O | CCC1C2C=CC(C)(S(=O)(=O)O)C21 | false | CCC1C2CCC(C)(C(C)(C)C)C12 | C1=CC2CC2C1 | 202.275 | 49.8546 | 1.4749 | 2 | 1 | 27 | 54.37 |
C=C1CC2(CC2)C2CC1S(=O)(=O)C2 | C=C1CC2(CC2)C2CC1S(=O)(=O)C2 | true | CC1CC2(CC2)C2CC1C(C)(C)C2 | C=C1CC2(CC2)C2CC1S(=O)(=O)C2 | 198.287 | 51.1058 | 1.5298 | 2 | 0 | 27 | 34.14 |
NC1CCCC11OC1C1=NSN=C1 | NC1CCCC12OC2c1cnsn1 | false | CC1CCCC12CC2C1CCCC1 | c1nsnc1C1OC12CCCC2 | 197.263 | 48.2924 | 0.8594 | 5 | 1 | 24 | 64.33 |
CC(=O)C1=C(N=O)S(=O)(=O)C(=N)N1 | CC(=O)C1=C(N=O)S(=O)(=O)C(=N)N1 | true | CCC1C(C(C)C)CC(C)C1(C)C | N=C1NC=CS1(=O)=O | 203.179 | 43.2842 | -0.53633 | 6 | 2 | 18 | 116.52 |
CN(N)C(=S)N1NC(C=C)C=C1C | C=CC1C=C(C)N(C(=S)N(C)N)N1 | false | CCC1CC(C)C(C(C)C(C)C)C1 | C1=CNNC1 | 198.295 | 57.2651 | 0.3554 | 3 | 2 | 27 | 44.53 |
CC(N)C1NC(=S)NC(=C1)C1CC1 | CC(N)C1C=C(C2CC2)NC(=S)N1 | false | CC1CC(C(C)C)CC(C2CC2)C1 | S=C1NCC=C(C2CC2)N1 | 197.307 | 57.1138 | 0.4738 | 2 | 3 | 28 | 50.08 |
COS(=O)(=O)OCC(=CC)C(C)=O | CC=C(COS(=O)(=O)OC)C(C)=O | false | CCC(CCC(C)(C)CC)C(C)C | 208.235 | 46.3188 | 0.4295 | 5 | 0 | 25 | 69.67 | |
CN1CC2N(C1=S)C(C=C)=CC2=C | C=CC1=CC(=C)C2CN(C)C(=S)N12 | false | CCC1CC(C)C2CC(C)C(C)C12 | C=C1C=CN2C(=S)NCC12 | 192.287 | 58.275 | 1.527 | 1 | 0 | 25 | 6.48 |
C=CC1OC(CC=CS1(=O)=O)C#N | C=CC1OC(C#N)CC=CS1(=O)=O | false | CCC1CCCC(C)(C)C(CC)C1 | O=S1(=O)C=CCCOC1 | 199.231 | 47.1478 | 0.73948 | 4 | 0 | 22 | 67.16 |
CCC(N)(CC=NO)C1=CSN=N1 | CCC(N)(CC=NO)c1csnn1 | false | CCCCC(C)(CC)C1CCCC1 | c1csnn1 | 200.267 | 50.9609 | 0.9522 | 6 | 2 | 25 | 84.39 |
NC12C3NC(=S)NC1C1NCC1C23 | NC12C3NC(=S)NC1C2C1CNC13 | false | CC1CC2C3CCC3C3C(C1)C23C | S=C1NC2C3NCC3C3C(N1)C23 | 196.279 | 52.1345 | -1.8698 | 3 | 4 | 25 | 62.11 |
CN1N=CC2=C(N)N(C)S(=O)(=O)C12 | CN1N=CC2=C(N)N(C)S(=O)(=O)C21 | false | CC1CCC2C(C)C(C)C(C)(C)C12 | O=S1(=O)NC=C2C=NNC21 | 202.239 | 47.9392 | -1.3108 | 5 | 1 | 23 | 79 |
CCNC(=S)N1C=NC(=O)CC1=O | CCNC(=S)N1C=NC(=O)CC1=O | true | CCCC(C)C1CCC(C)CC1C | O=C1CC(=O)NC=N1 | 199.235 | 51.2367 | -0.332 | 3 | 1 | 22 | 61.77 |
CC1(C=C)C2CC1(O)C1=CSN=C21 | C=CC1(C)C2CC1(O)c1csnc12 | false | CCC1(C)C2CC1(C)C1CCCC21 | c1snc2c1C1CC2C1 | 193.271 | 51.6728 | 2.0239 | 3 | 1 | 24 | 33.12 |
COC1C(CC2=C1SC=C2O)C=O | COC1c2scc(O)c2CC1C=O | false | CCC1CC2C(C)CCC2C1CC | c1cc2c(s1)CCC2 | 198.243 | 48.9918 | 1.5124 | 4 | 1 | 23 | 46.53 |
CCC1=CC(=O)SN1C1=CN=NS1 | CCc1cc(=O)sn1-c1cnns1 | false | CCC1CC(C)CC1C1CCCC1 | O=c1ccn(-c2cnns2)s1 | 213.287 | 52.761 | 1.3129 | 6 | 0 | 20 | 47.78 |
CC1OC(=C)C2=C(C1C)C(=N)SN2 | C=C1OC(C)C(C)c2c1[nH]sc2=N | false | CC1CC(C)C2CCC(C)C2C1C | C=C1OCCc2c1[nH]sc2=N | 196.275 | 52.5204 | 2.04857 | 3 | 2 | 25 | 48.87 |
CC(C=C)(C(CO)CO)S(C)(=O)=O | C=CC(C)(C(CO)CO)S(C)(=O)=O | false | CCC(CC)C(C)(CC)C(C)(C)C | 208.279 | 51.1074 | -0.4235 | 4 | 2 | 29 | 74.6 | |
O=C1NCC11CN2C(=O)SC=C2N1 | O=C1NCC12Cn1c(csc1=O)N2 | false | CC1CCC2CC3(CCC3C)CC12 | O=C1NCC12Cn1c(csc1=O)N2 | 197.219 | 47.9424 | -0.7961 | 5 | 2 | 20 | 63.13 |
C=CC1=NC=NC2=C(O1)C(=O)SN2 | C=CC1=NC=Nc2[nH]sc(=O)c2O1 | false | CCC1CCCC2CCC(C)C2C1 | O=c1s[nH]c2c1OC=NC=N2 | 195.203 | 51.3517 | 1.0731 | 5 | 1 | 18 | 66.81 |
CC=CC=COC1=NSC(=N1)C#C | C#Cc1nc(OC=CC=CC)ns1 | false | CCCCCCC1CCC(CC)C1 | c1ncsn1 | 192.243 | 52.426 | 1.988 | 4 | 0 | 21 | 35.01 |
CC1=C(Cl)C(N)=CC(O)=C1NC=N | Cc1c(Cl)c(N)cc(O)c1NC=N | false | CCCC1C(C)CC(C)C(C)C1C | c1ccccc1 | 199.641 | 54.6726 | 1.95519 | 3 | 4 | 23 | 82.13 |
CC1CC2(CNC2)CS(=O)(=O)C1C | CC1CC2(CNC2)CS(=O)(=O)C1C | true | CC1CC2(CCC2)CC(C)(C)C1C | O=S1(=O)CCCC2(CNC2)C1 | 203.307 | 52.3325 | 0.4191 | 3 | 1 | 30 | 46.17 |
ON1C=NSC1=NC1CC2OC2C1 | On1cnsc1=NC1CC2OC2C1 | false | CC1CCCC1CC1CC2CC2C1 | c1nsc(=NC2CC3OC3C2)[nH]1 | 199.235 | 44.5345 | 0.0124 | 6 | 1 | 22 | 62.94 |
CC(=C)C1=C(CNCC#C)SC=C1 | C#CCNCc1sccc1C(=C)C | false | CCCCCC1CCCC1C(C)C | c1ccsc1 | 191.299 | 59.5667 | 2.504 | 2 | 1 | 26 | 12.03 |
CCC1CC1(C)C1OC1S(O)(=O)=O | CCC1CC1(C)C1OC1S(=O)(=O)O | false | CCC1CC1(C)C1CC1C(C)(C)C | C1CC1C1CO1 | 206.263 | 46.7146 | 1.0353 | 3 | 1 | 27 | 66.9 |
CC#CC1CS(=O)(=O)CC2(CC2)O1 | CC#CC1CS(=O)(=O)CC2(CC2)O1 | true | CCCC1CC(C)(C)CC2(CC2)C1 | O=S1(=O)CCOC2(CC2)C1 | 200.259 | 48.9418 | 0.3559 | 3 | 0 | 25 | 43.37 |
CC1CC2CNS(=O)(=O)C22NC12C | CC1CC2CNS(=O)(=O)C23NC13C | false | CC1CC2CCC(C)(C)C23CC13C | O=S1(=O)NCC2CCC3NC231 | 202.279 | 48.4652 | -0.3664 | 3 | 2 | 27 | 68.11 |
O=C1NC=C(S1)N1CCCCCC1 | O=c1[nH]cc(N2CCCCCC2)s1 | false | CC1CCC(C2CCCCCC2)C1 | O=c1[nH]cc(N2CCCCCC2)s1 | 198.291 | 55.6207 | 1.8168 | 3 | 1 | 27 | 36.1 |
CN(CC=C)C1C=CC(O)S1(=O)=O | C=CCN(C)C1C=CC(O)S1(=O)=O | false | CCCC(C)C1CCC(C)C1(C)C | O=S1(=O)CC=CC1 | 203.263 | 50.6816 | -0.2667 | 4 | 1 | 26 | 57.61 |
OC1=CN=C(CC2COC(=N)N2)S1 | N=C1NC(Cc2ncc(O)s2)CO1 | false | CC1CCC(CC2CCC(C)C2)C1 | N=C1NC(Cc2nccs2)CO1 | 199.235 | 48.0852 | 0.31437 | 5 | 3 | 22 | 78.23 |
C1C2N1CC#CC=CC1=C2SN=C1 | C1#CCN2CC2c2sncc2C=C1 | false | C1CCC2CCCC2C2CC2CC1 | C1#CCN2CC2c2sncc2C=C1 | 188.255 | 53.238 | 1.53 | 3 | 0 | 21 | 15.9 |
CC(N)C(N)C1=NC(C)=C(CO)S1 | Cc1nc(C(N)C(C)N)sc1CO | false | CCC1CC(C(C)C(C)C)CC1C | c1cscn1 | 201.295 | 53.3516 | 0.29082 | 5 | 3 | 28 | 85.16 |
S=C1NCC(N1)C1CC2=CSC=C12 | S=C1NCC(C2Cc3cscc32)N1 | false | CC1CCC(C2CC3CCCC32)C1 | S=C1NCC(C2Cc3cscc32)N1 | 210.327 | 58.2884 | 1.2341 | 2 | 2 | 23 | 24.06 |
OCC1CN1C1=CN=C(OC=O)S1 | O=COc1ncc(N2CC2CO)s1 | false | CCCC1CCC(C2CC2CC)C1 | c1ncc(N2CC2)s1 | 200.219 | 47.0258 | -0.1408 | 6 | 1 | 21 | 62.43 |
COS(=O)(=O)C=C1C=CCC2CC12 | COS(=O)(=O)C=C1C=CCC2CC12 | true | CCC(C)(C)CC1CCCC2CC21 | C=C1C=CCC2CC12 | 200.259 | 49.3658 | 1.4425 | 3 | 0 | 25 | 43.37 |
NN1C=CCN2CCC(C2)S1(=O)=O | NN1C=CCN2CCC(C2)S1(=O)=O | true | CC1CCCC2CCC(C2)C1(C)C | O=S1(=O)NC=CCN2CCC1C2 | 203.267 | 48.9312 | -0.9065 | 4 | 1 | 26 | 66.64 |
CCCN(C=CC(N)=N)S(C)(=O)=O | CCCN(C=CC(=N)N)S(C)(=O)=O | false | CCCC(CCC(C)C)C(C)(C)C | 205.283 | 52.8949 | 0.10767 | 3 | 2 | 28 | 87.25 | |
CC1CNN(C)S(=O)(=O)NC=NC1 | CC1CN=CNS(=O)(=O)N(C)NC1 | false | CC1CCCCC(C)(C)C(C)CC1 | O=S1(=O)NC=NCCCNN1 | 206.271 | 50.3442 | -1.0648 | 4 | 2 | 27 | 73.8 |
O=CC1(CNS(=O)(=O)CC=C1)C#C | C#CC1(C=O)C=CCS(=O)(=O)NC1 | false | CCC1(CC)CCCC(C)(C)CC1 | O=S1(=O)CC=CCCN1 | 199.231 | 48.2595 | -0.7059 | 3 | 1 | 22 | 63.24 |
O=C1OC2=C(S1)N=CN1N=CCC21 | O=c1oc2c(s1)N=CN1N=CCC21 | false | CC1CC2CCC3CCCC3C2C1 | O=c1oc2c(s1)N=CN1N=CCC21 | 195.203 | 48.696 | 1.1073 | 6 | 0 | 18 | 58.17 |
CNC1=C(C)SN=C1C(=C)CC#C | C#CCC(=C)c1nsc(C)c1NC | false | CCCC(C)C1CCC(C)C1CC | c1cnsc1 | 192.287 | 58.8817 | 2.52972 | 3 | 1 | 25 | 24.92 |
CC1=C(Cl)C(ON1NC1CC1)=NN | Cc1c(Cl)c(=NN)on1NC1CC1 | false | CCC1CC(CC2CC2)C(C)C1C | N=c1ccn(NC2CC2)o1 | 202.645 | 48.5781 | 0.52322 | 5 | 2 | 24 | 68.48 |
CN1N=CC2=C1C(Cl)=C(NC=N)S2 | Cn1ncc2sc(NC=N)c(Cl)c21 | false | CCCC1CC2CCC(C)C2C1C | c1cc2[nH]ncc2s1 | 214.681 | 56.0074 | 2.30717 | 4 | 2 | 20 | 53.7 |
OCC1CC=CC1CC1=CN=CS1 | OCC1CC=CC1Cc1cncs1 | false | CCC1CCCC1CC1CCCC1 | C1=CC(Cc2cncs2)CC1 | 195.287 | 53.6408 | 1.8702 | 3 | 1 | 26 | 33.12 |
CCC1=NC2=C(CC(C)(CO)C2)S1 | CCc1nc2c(s1)CC(C)(CO)C2 | false | CCC1CC2CC(C)(CC)CC2C1 | c1nc2c(s1)CCC2 | 197.303 | 54.0928 | 1.8027 | 3 | 1 | 28 | 33.12 |
CC12CCC1N=CNOS(=O)(=O)O2 | CC12CCC1N=CNOS(=O)(=O)O2 | true | CC1(C)CCCCC2CCC2(C)C1 | O=S1(=O)ONC=NC2CCC2O1 | 206.223 | 44.1445 | -0.268 | 6 | 1 | 23 | 76.99 |
CC1NN=CNC(=S)NC1=CC#N | CC1NN=CNC(=S)NC1=CC#N | true | CCCC1CC(C)CCCCC1C | C=C1CNN=CNC(=S)N1 | 195.251 | 53.6551 | -0.20702 | 4 | 3 | 22 | 72.24 |
CC1=NSN=C1C1NC1C=CCN | Cc1nsnc1C1NC1C=CCN | false | CCCCC1CC1C1CCCC1C | c1nsnc1C1CN1 | 196.279 | 52.5051 | 0.37432 | 5 | 2 | 25 | 73.74 |
CC1COCC(C)(C)S(=O)(=O)N1C | CC1COCC(C)(C)S(=O)(=O)N1C | true | CC1CCCC(C)(C)C(C)(C)C1C | O=S1(=O)CCOCCN1 | 207.295 | 51.0428 | 0.4453 | 3 | 0 | 30 | 46.61 |
CCNCS(=O)(=O)NNCCOC | CCNCS(=O)(=O)NNCCOC | true | CCCCCCC(C)(C)CCCC | 211.287 | 50.4779 | -1.3762 | 5 | 3 | 30 | 79.46 | |
CC1=NC2=C(S1)C(Cl)=C1CC=NN21 | Cc1nc2c(s1)c(Cl)c1n2N=CC1 | false | CC1CC2C(C)C3CCCC3C2C1 | C1=Nn2c(cc3scnc32)C1 | 211.677 | 54.951 | 2.44962 | 4 | 0 | 19 | 30.18 |
CC12CC11C(NNS1(=O)=O)=NCC2 | CC12CCN=C3NNS(=O)(=O)C31C2 | false | CC1(C)CCC2CCCC3(C)CC213 | O=S1(=O)NNC2=NCCC3CC231 | 201.251 | 47.5652 | -0.625 | 4 | 2 | 24 | 70.56 |
CCC1=C(N)SC(C#N)=C1C=NO | CCc1c(N)sc(C#N)c1C=NO | false | CCCC1C(CC)CC(C)C1CC | c1ccsc1 | 195.247 | 52.2049 | 1.57248 | 5 | 2 | 22 | 82.4 |
CN1C(C=C)=CC(Cl)=C1C=CC#N | C=Cc1cc(Cl)c(C=CC#N)n1C | false | CCCCC1C(C)CC(CC)C1C | c1cc[nH]c1 | 192.649 | 55.161 | 2.85828 | 2 | 0 | 22 | 28.72 |
CC(C)C(NC1=NN=CS1)C(C)O | CC(C)C(Nc1nncs1)C(C)O | false | CC(C)C(CC1CCCC1)C(C)C | c1nncs1 | 201.295 | 53.8385 | 1.3554 | 5 | 2 | 28 | 58.04 |
CN1CC2COC3C(N2)C3S1(=O)=O | CN1CC2COC3C(N2)C3S1(=O)=O | true | CC1CC2CCC3C(C2)C3C1(C)C | O=S1(=O)NCC2COC3C(N2)C31 | 204.251 | 45.7895 | -1.6306 | 4 | 1 | 25 | 58.64 |
CCN1SC2=C(NC3CN2C3)C1=O | CCn1sc2c(c1=O)NC1CN2C1 | false | CCC1CC2C3CC(C3)CC2C1C | O=c1[nH]sc2c1NC1CN2C1 | 197.263 | 53.8767 | 0.5438 | 5 | 1 | 24 | 37.27 |
COC1CS(=O)(=O)C1C=NN(C)C | COC1CS(=O)(=O)C1C=NN(C)C | true | CCC1CC(C)(C)C1CCC(C)C | O=S1(=O)CCC1 | 206.267 | 50.5508 | -0.6542 | 5 | 0 | 27 | 58.97 |
CNCC1C(C)C2CNC2S1(=O)=O | CNCC1C(C)C2CNC2S1(=O)=O | true | CCCC1C(C)C2CCC2C1(C)C | O=S1(=O)CCC2CNC21 | 204.295 | 51.0792 | -0.8156 | 4 | 2 | 29 | 58.2 |
CC1=C(CCC(O)=O)CNS1(=O)=O | CC1=C(CCC(=O)O)CNS1(=O)=O | false | CC(C)CCC1CCC(C)(C)C1C | O=S1(=O)C=CCN1 | 205.235 | 46.4923 | 0.0582 | 3 | 2 | 24 | 83.47 |
CCCN1C=C(Cl)C(=N)N(O)C1=N | CCCn1cc(Cl)c(=N)n(O)c1=N | false | CCCC1CC(C)C(C)C(C)C1C | N=c1cc[nH]c(=N)[nH]1 | 202.645 | 46.6169 | 0.54924 | 5 | 3 | 24 | 77.79 |
CC(C)(CCO)C1=NSC=C1C#N | CC(C)(CCO)c1nscc1C#N | false | CCCC(C)(C)C1CCCC1CC | c1cnsc1 | 196.275 | 51.5578 | 1.67478 | 4 | 1 | 25 | 56.91 |
CCC1(CNC1CS(C)(=O)=O)OC | CCC1(OC)CNC1CS(C)(=O)=O | false | CCC1(CC)CCC1CC(C)(C)C | C1CNC1 | 207.295 | 51.5325 | -0.202 | 4 | 1 | 30 | 55.4 |
ON1C2=CC(Cl)=C1C=CCC=CO2 | On1c2cc(Cl)c1C=CCC=CO2 | false | CC1CC2CCCCCCC1C2C | C1=COc2ccc([nH]2)C=CC1 | 197.621 | 50.0455 | 2.6882 | 3 | 1 | 21 | 34.39 |
CC1=CC(O)C2C(N)S(=O)(=O)N2C1 | CC1=CC(O)C2C(N)S(=O)(=O)N2C1 | true | CC1CC(C)C2C(C)C(C)(C)C2C1 | O=S1(=O)CC2CC=CCN21 | 204.251 | 47.153 | -1.394 | 4 | 2 | 25 | 83.63 |
CCNC(C(N)=O)C1=C(C)C=NS1 | CCNC(C(N)=O)c1sncc1C | false | CCCC(C(C)C)C1CCCC1C | c1cnsc1 | 199.279 | 52.4631 | 0.58742 | 4 | 2 | 26 | 68.01 |
CCN1CC2=CSN=C2C(C=O)=C1 | CCN1C=C(C=O)c2nscc2C1 | false | CCC1CC(CC)C2CCCC2C1 | C1=Cc2nscc2CN1 | 194.259 | 52.239 | 1.5184 | 4 | 0 | 23 | 33.2 |
CC(N)C1=CSC(=C1)N1CC1CN | CC(N)c1csc(N2CC2CN)c1 | false | CCC1CC1C1CCC(C(C)C)C1 | c1csc(N2CC2)c1 | 197.307 | 57.1098 | 0.9151 | 4 | 2 | 28 | 55.05 |
CC1=C(Cl)C(C=CNC=N)=C(C)N1 | Cc1[nH]c(C)c(C=CNC=N)c1Cl | false | CCCCCC1C(C)CC(C)C1C | c1cc[nH]c1 | 197.669 | 56.2301 | 2.45231 | 1 | 3 | 25 | 51.67 |
CS(=O)(=O)C1(OCOC=C1)C1CN1 | CS(=O)(=O)C1(C2CN2)C=COCO1 | false | CC(C)(C)C1(C2CC2)CCCCC1 | C1=CC(C2CN2)OCO1 | 205.235 | 45.5425 | -0.7829 | 5 | 1 | 24 | 74.54 |
CC1C2C=CC11COS(=O)(=O)C1=C2 | CC1C2C=CC13COS(=O)(=O)C3=C2 | false | CC1C2CCC13CCC(C)(C)C3C2 | O=S1(=O)OCC23C=CC(C=C21)C3 | 198.243 | 47.1818 | 1.0524 | 3 | 0 | 23 | 43.37 |
CC1=C(C#CC=NO)N(N)SC1=O | Cc1c(C#CC=NO)n(N)sc1=O | false | CCCCCC1C(C)CC(C)C1C | O=c1cc[nH]s1 | 197.219 | 50.6229 | -0.25648 | 6 | 2 | 20 | 80.61 |
CN1C(N)=NC(C#C)=C(Cl)C1=NO | C#Cc1nc(N)n(C)c(=NO)c1Cl | false | CCC1CC(C)C(C)C(CC)C1C | N=c1ccnc[nH]1 | 198.613 | 47.9149 | -0.0731 | 5 | 2 | 20 | 76.43 |
O=CC12CCCCC1NC(=S)NC2 | O=CC12CCCCC1NC(=S)NC2 | true | CCC12CCCCC1CC(C)CC2 | S=C1NCC2CCCCC2N1 | 198.291 | 54.4894 | 0.592 | 2 | 2 | 27 | 41.13 |
CC1=C2C(C=CS2(=O)=O)=CC1C=O | CC1=C2C(=CC1C=O)C=CS2(=O)=O | false | CCC1CC2CCC(C)(C)C2C1C | O=S1(=O)C=CC2=CCC=C21 | 196.227 | 48.3968 | 0.9576 | 3 | 0 | 21 | 51.21 |
CS(=O)(=O)OC1CNC2(CC12)C=C | C=CC12CC1C(OS(C)(=O)=O)CN2 | false | CCC12CCC(CC(C)(C)C)C1C2 | C1CC2CC2N1 | 203.263 | 48.7545 | -0.1209 | 4 | 1 | 26 | 55.4 |
CCC(CN)N1SC(=NO)N=C1C | CCC(CN)n1sc(=NO)nc1C | false | CCC1CC(C)C(C(CC)CC)C1 | N=c1nc[nH]s1 | 202.283 | 50.5729 | 0.45272 | 6 | 2 | 27 | 76.43 |
NCC1=CC=NOCCNC(=S)N1 | NCC1=CC=NOCCNC(=S)N1 | true | CCC1CCCCCCCC(C)C1 | S=C1NC=CC=NOCCN1 | 200.267 | 55.3178 | -0.6909 | 4 | 3 | 25 | 71.67 |
O=CC=C1CCNS(=O)(=O)C1C=O | O=CC=C1CCNS(=O)(=O)C1C=O | true | CCCC1CCCC(C)(C)C1CC | C=C1CCNS(=O)(=O)C1 | 203.219 | 45.5385 | -0.9977 | 4 | 1 | 22 | 80.31 |
CCN1C2C=C(C)C1(CC)S2(=O)=O | CCN1C2C=C(C)C1(CC)S2(=O)=O | true | CCC1C2CC(C)C1(CC)C2(C)C | O=S1(=O)C2C=CC1N2 | 201.291 | 51.8668 | 1.129 | 3 | 0 | 28 | 37.38 |
CCCNC1CCNN(C1)C(N)=S | CCCNC1CCNN(C(N)=S)C1 | false | CCCCC1CCCC(C(C)C)C1 | C1CCNNC1 | 202.327 | 58.1928 | -0.1915 | 3 | 3 | 31 | 53.32 |
C#CCN1C2CN(C2)C2=C1SN=C2 | C#CCN1c2sncc2N2CC1C2 | false | CCCC1C2CC(C2)C2CCCC12 | c1nsc2c1N1CC(C1)N2 | 191.259 | 54.294 | 0.7849 | 4 | 0 | 22 | 19.37 |
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